3D structure for 6-(3-BROMO-2-NAPHTHYL)-1,3,5-TRIAZINE-2,4-DIAMINE (DB07319)

13373715
  -OEChem-10051721003D

29 31  0     0  0  0  0  0  0999 V2000
   -0.6193    3.0470    0.0006 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -2.0291   -0.1468    1.1998 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0290   -0.1462   -1.1998 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0742   -0.5146   -0.0002 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0430   -0.5106    2.3447 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0426   -0.5091   -2.3447 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2355   -0.6982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7606    0.6160    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0191    0.2161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8430   -0.8810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8781    1.7085    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4974    1.5083    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1180   -1.7906   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1531    0.7990    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4469   -0.0418   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4988   -1.5900   -0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0153   -0.2978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3483   -0.3845    1.1219 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3483   -0.3838   -1.1223 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4345   -1.8912   -0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2802    2.7206    0.0006 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7369   -2.8097   -0.0006 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5793    1.8001    0.0007 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1705   -2.4435   -0.0009 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0902   -0.1425    0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5374   -0.4204    3.2151 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0374   -0.6902    2.3352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0373   -0.6877   -2.3356 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5371   -0.4175   -3.2151 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  2 15  2  0  0  0  0
  2 18  1  0  0  0  0
  3 15  1  0  0  0  0
  3 19  2  0  0  0  0
  4 18  2  0  0  0  0
  4 19  1  0  0  0  0
  5 18  1  0  0  0  0
  5 26  1  0  0  0  0
  5 27  1  0  0  0  0
  6 19  1  0  0  0  0
  6 28  1  0  0  0  0
  6 29  1  0  0  0  0
  7  8  1  0  0  0  0
  7 10  1  0  0  0  0
  7 13  2  0  0  0  0
  8 11  1  0  0  0  0
  8 14  2  0  0  0  0
  9 10  2  0  0  0  0
  9 12  1  0  0  0  0
  9 15  1  0  0  0  0
 10 20  1  0  0  0  0
 11 12  2  0  0  0  0
 11 21  1  0  0  0  0
 13 16  1  0  0  0  0
 13 22  1  0  0  0  0
 14 17  1  0  0  0  0
 14 23  1  0  0  0  0
 16 17  2  0  0  0  0
 16 24  1  0  0  0  0
 17 25  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07319

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
NC1=NC(=NC(N)=N1)C1=CC2=CC=CC=C2C=C1Br

> <INCHI_IDENTIFIER>
InChI=1S/C13H10BrN5/c14-10-6-8-4-2-1-3-7(8)5-9(10)11-17-12(15)19-13(16)18-11/h1-6H,(H4,15,16,17,18,19)

> <INCHI_KEY>
RXSSKAZHCZWJPP-UHFFFAOYSA-N

> <FORMULA>
C13H10BrN5

> <MOLECULAR_WEIGHT>
316.156

> <EXACT_MASS>
315.011957992

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
29

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.20504027300633149

> <JCHEM_AVERAGE_POLARIZABILITY>
28.534812565305074

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
6-(3-bromonaphthalen-2-yl)-1,3,5-triazine-2,4-diamine

> <ALOGPS_LOGP>
2.63

> <JCHEM_LOGP>
3.6174160273333333

> <ALOGPS_LOGS>
-3.75

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
16.91975458195087

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.586287642602654

> <JCHEM_PKA_STRONGEST_BASIC>
6.4348729739766

> <JCHEM_POLAR_SURFACE_AREA>
90.71

> <JCHEM_REFRACTIVITY>
91.29849999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.64e-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 6-(3-BROMO-2-NAPHTHYL)-1,3,5-TRIAZINE-2,4-DIAMINE (DB07319)

Structure for 6-(3-BROMO-2-NAPHTHYL)-1,3,5-TRIAZINE-2,4-DIAMINE (DB07319)