3D structure for 5-phenyl-1H-indazol-3-amine (DB07161)

11492186
  -OEChem-10051720573D

27 29  0     0  0  0  0  0  0999 V2000
    3.6164    0.9384    0.0002 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1375   -0.2998    0.0004 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0779   -2.4465   -0.0005 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8498   -0.3608   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4436    0.3839   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2480    0.9713    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4793   -0.6694   -0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8609    0.0884   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0162    1.7131    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3446    2.0364    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0599   -1.0875   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5425   -0.0546    1.2080 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5429   -0.0534   -1.2080 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9078   -0.3396    1.2081 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9084   -0.3383   -1.2079 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5908   -0.4814    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1478   -1.7045   -0.0008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7407    2.5257    0.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6784    3.0679    0.0006 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2537    1.7250    0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0253    0.0527    2.1585 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0261    0.0550   -2.1586 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4393   -0.4511    2.1486 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4404   -0.4489   -2.1483 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9478   -2.9697   -0.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2346   -3.0122   -0.0007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6540   -0.7034    0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  1  0  0  0  0
  1 20  1  0  0  0  0
  2 11  2  0  0  0  0
  3 11  1  0  0  0  0
  3 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4  6  2  0  0  0  0
  4  7  1  0  0  0  0
  4 11  1  0  0  0  0
  5  7  2  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  1  0  0  0  0
  7 17  1  0  0  0  0
  8 12  2  0  0  0  0
  8 13  1  0  0  0  0
  9 10  2  0  0  0  0
  9 18  1  0  0  0  0
 10 19  1  0  0  0  0
 12 14  1  0  0  0  0
 12 21  1  0  0  0  0
 13 15  2  0  0  0  0
 13 22  1  0  0  0  0
 14 16  2  0  0  0  0
 14 23  1  0  0  0  0
 15 16  1  0  0  0  0
 15 24  1  0  0  0  0
 16 27  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07161

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
NC1=NNC2=CC=C(C=C12)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C13H11N3/c14-13-11-8-10(6-7-12(11)15-16-13)9-4-2-1-3-5-9/h1-8H,(H3,14,15,16)

> <INCHI_KEY>
ZCUSNQPYUNLATP-UHFFFAOYSA-N

> <FORMULA>
C13H11N3

> <MOLECULAR_WEIGHT>
209.2465

> <EXACT_MASS>
209.095297367

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
27

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.00027128497447484744

> <JCHEM_AVERAGE_POLARIZABILITY>
22.880732433234066

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-phenyl-1H-indazol-3-amine

> <ALOGPS_LOGP>
2.92

> <JCHEM_LOGP>
2.7090646263333333

> <ALOGPS_LOGS>
-3.19

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.284121030381971

> <JCHEM_PKA_STRONGEST_BASIC>
3.4335519006412114

> <JCHEM_POLAR_SURFACE_AREA>
54.7

> <JCHEM_REFRACTIVITY>
66.2232

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.34e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <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 5-phenyl-1H-indazol-3-amine (DB07161)

Structure for 5-phenyl-1H-indazol-3-amine (DB07161)