3D structure for N-[4-(5-fluoro-6-methylpyridin-2-yl)-5-quinoxalin-6-yl-1H-imidazol-2-yl]acetamide (DB07152)

25138294
  -OEChem-10051720573D

42 45  0     0  0  0  0  0  0999 V2000
    2.5811   -4.8866    0.0140 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0730    2.4217    0.0208 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6223   -1.1857   -0.1338 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3906    1.0138    0.0667 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8172   -1.7772    0.6550 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6148    0.1091   -0.1492 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1782    1.6441   -1.6195 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6388    3.2057    0.6320 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2788   -0.9590   -0.0292 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1606    0.4054    0.0935 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0726    1.1272    0.2330 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3059   -2.0226   -0.0566 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2489    0.0278   -0.0713 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0477    1.0478   -0.7598 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3026    1.9068    1.3568 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2531    1.7367   -0.6481 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4863    2.5275    0.4919 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5055    2.6001    1.4783 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5352   -3.1911   -0.7649 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7535   -2.7524    0.6543 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4512   -4.1708   -0.7414 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6204   -3.9551   -0.0204 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9951   -2.4833    1.4376 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4420    1.2582   -0.1020 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3243    2.3303   -1.4604 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5513    3.0999   -0.3506 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9069    0.9217   -0.2265 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0816   -2.0818   -0.2297 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8716    0.4446   -1.6501 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4381    1.9867    2.1484 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6730    3.2075    2.3655 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4416   -3.3609   -1.3365 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0910   -0.7843   -0.2561 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3104   -5.1000   -1.2852 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8719   -2.5117    0.7828 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9571   -1.4943    1.9066 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1147   -3.2288    2.2300 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0516    2.2381   -2.2569 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4699    3.6559   -0.2125 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1917    0.2096    0.5530 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0998    0.4836   -1.2096 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5073    1.8287   -0.1145 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 22  1  0  0  0  0
  2 24  2  0  0  0  0
  3  9  1  0  0  0  0
  3 13  1  0  0  0  0
  3 28  1  0  0  0  0
  4 10  1  0  0  0  0
  4 13  2  0  0  0  0
  5 12  2  0  0  0  0
  5 20  1  0  0  0  0
  6 13  1  0  0  0  0
  6 24  1  0  0  0  0
  6 33  1  0  0  0  0
  7 16  2  0  0  0  0
  7 25  1  0  0  0  0
  8 17  2  0  0  0  0
  8 26  1  0  0  0  0
  9 10  2  0  0  0  0
  9 12  1  0  0  0  0
 10 11  1  0  0  0  0
 11 14  2  0  0  0  0
 11 15  1  0  0  0  0
 12 19  1  0  0  0  0
 14 16  1  0  0  0  0
 14 29  1  0  0  0  0
 15 18  2  0  0  0  0
 15 30  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 31  1  0  0  0  0
 19 21  2  0  0  0  0
 19 32  1  0  0  0  0
 20 22  2  0  0  0  0
 20 23  1  0  0  0  0
 21 22  1  0  0  0  0
 21 34  1  0  0  0  0
 23 35  1  0  0  0  0
 23 36  1  0  0  0  0
 23 37  1  0  0  0  0
 24 27  1  0  0  0  0
 25 26  2  0  0  0  0
 25 38  1  0  0  0  0
 26 39  1  0  0  0  0
 27 40  1  0  0  0  0
 27 41  1  0  0  0  0
 27 42  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07152

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/TYPILNNEZPSNTI-UHFFFAOYSA-N/SDF?record_type=3d

> <SMILES>
CC(=O)NC1=NC(=C(N1)C1=CC=C2N=CC=NC2=C1)C1=NC(C)=C(F)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C19H15FN6O/c1-10-13(20)4-6-15(23-10)18-17(25-19(26-18)24-11(2)27)12-3-5-14-16(9-12)22-8-7-21-14/h3-9H,1-2H3,(H2,24,25,26,27)

> <INCHI_KEY>
TYPILNNEZPSNTI-UHFFFAOYSA-N

> <FORMULA>
C19H15FN6O

> <MOLECULAR_WEIGHT>
362.3604

> <EXACT_MASS>
362.129137337

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
42

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.011695443055210867

> <JCHEM_AVERAGE_POLARIZABILITY>
37.09283508042036

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-[4-(5-fluoro-6-methylpyridin-2-yl)-5-(quinoxalin-6-yl)-1H-imidazol-2-yl]acetamide

> <ALOGPS_LOGP>
2.84

> <JCHEM_LOGP>
2.1451208966666666

> <ALOGPS_LOGS>
-4.23

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.852534327568494

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.93958548321154

> <JCHEM_PKA_STRONGEST_BASIC>
1.6738922777428065

> <JCHEM_POLAR_SURFACE_AREA>
96.44999999999999

> <JCHEM_REFRACTIVITY>
96.79839999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.11e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

$$$$

Similar Structures

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Nicholas Rego and David Koes
3Dmol.js: molecular visualization with WebGL
Bioinformatics (2015) 31 (8): 1322-1324 doi:10.1093/bioinformatics/btu829

3D structure for N-[4-(5-fluoro-6-methylpyridin-2-yl)-5-quinoxalin-6-yl-1H-imidazol-2-yl]acetamide (DB07152)

Structure for N-[4-(5-fluoro-6-methylpyridin-2-yl)-5-quinoxalin-6-yl-1H-imidazol-2-yl]acetamide (DB07152)