3D structure for N~3~-(3-PYRIDIN-3-YLBENZYL)PYRIDINE-2,3-DIAMINE (DB07284)

11701820
  -OEChem-10051720593D

37 39  0     0  0  0  0  0  0999 V2000
    2.1014    0.3616   -0.1808 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4454   -1.1095   -0.7863 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1899   -2.5436   -0.0494 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6386   -0.7190   -2.2698 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0939    1.3060    0.3844 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2639    0.9325    0.8756 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4031    0.7272   -0.0281 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1333    0.3768    0.4312 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3244    2.5853   -0.1217 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4818   -0.2359    0.0215 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6333    2.0065   -0.5341 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3776   -0.0984    0.0417 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5940    2.9356   -0.5809 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1876   -0.6469   -0.9647 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9545   -0.0422    1.3237 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7990    0.1748    0.1801 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2300   -1.5924   -0.0877 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2456   -0.5080    1.5467 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8144   -0.7742    0.2243 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9429   -1.0277    0.4681 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4605   -2.1086    0.1060 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7502    1.8222    1.2967 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1554    0.2142    1.6988 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9288   -0.6036    0.8543 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7041    0.2632   -1.1074 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4777    3.3173   -0.1669 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5983    2.3136   -0.9278 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7710    3.9296   -0.9811 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4173    0.3652    2.1759 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0771    1.2179    0.3007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2360   -1.9997   -0.2429 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6926   -0.4653    2.5333 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8495   -0.4796    0.3538 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9533   -1.4039    0.5894 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2149   -2.8879    0.1358 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2317   -1.1295   -2.9814 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0059    0.0146   -2.5638 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 12  1  0  0  0  0
  1 25  1  0  0  0  0
  2 14  1  0  0  0  0
  2 20  2  0  0  0  0
  3 17  1  0  0  0  0
  3 21  2  0  0  0  0
  4 14  1  0  0  0  0
  4 36  1  0  0  0  0
  4 37  1  0  0  0  0
  5  6  1  0  0  0  0
  5  8  2  0  0  0  0
  5  9  1  0  0  0  0
  6 22  1  0  0  0  0
  6 23  1  0  0  0  0
  7  8  1  0  0  0  0
  7 10  1  0  0  0  0
  7 11  2  0  0  0  0
  8 24  1  0  0  0  0
  9 13  2  0  0  0  0
  9 26  1  0  0  0  0
 10 16  1  0  0  0  0
 10 17  2  0  0  0  0
 11 13  1  0  0  0  0
 11 27  1  0  0  0  0
 12 14  2  0  0  0  0
 12 15  1  0  0  0  0
 13 28  1  0  0  0  0
 15 18  2  0  0  0  0
 15 29  1  0  0  0  0
 16 19  2  0  0  0  0
 16 30  1  0  0  0  0
 17 31  1  0  0  0  0
 18 20  1  0  0  0  0
 18 32  1  0  0  0  0
 19 21  1  0  0  0  0
 19 33  1  0  0  0  0
 20 34  1  0  0  0  0
 21 35  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07284

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
NC1=NC=CC=C1NCC1=CC=CC(=C1)C1=CN=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C17H16N4/c18-17-16(7-3-9-20-17)21-11-13-4-1-5-14(10-13)15-6-2-8-19-12-15/h1-10,12,21H,11H2,(H2,18,20)

> <INCHI_KEY>
NQSBHBFOOVYRNM-UHFFFAOYSA-N

> <FORMULA>
C17H16N4

> <MOLECULAR_WEIGHT>
276.3357

> <EXACT_MASS>
276.137496532

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
37

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9345904135053478

> <JCHEM_AVERAGE_POLARIZABILITY>
30.704171060459316

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N3-{[3-(pyridin-3-yl)phenyl]methyl}pyridine-2,3-diamine

> <ALOGPS_LOGP>
2.88

> <JCHEM_LOGP>
2.1479091446666665

> <ALOGPS_LOGS>
-3.99

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
7.120676282307984

> <JCHEM_POLAR_SURFACE_AREA>
63.83

> <JCHEM_REFRACTIVITY>
86.7007

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.80e-02 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 N~3~-(3-PYRIDIN-3-YLBENZYL)PYRIDINE-2,3-DIAMINE (DB07284)

Structure for N~3~-(3-PYRIDIN-3-YLBENZYL)PYRIDINE-2,3-DIAMINE (DB07284)