3D structure for N~3~-BENZYLPYRIDINE-2,3-DIAMINE (DB07281)

10397869
  -OEChem-10051720593D

28 29  0     0  0  0  0  0  0999 V2000
    0.3111   -0.1312   -0.0400 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9361   -0.8835    0.0368 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0587   -2.3302    0.0251 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6379    0.9526   -0.0729 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0492    0.4720   -0.0299 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6866    0.0475   -0.0181 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7276    0.1935   -1.2166 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6905    0.3004    1.1969 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5908   -1.0162    0.0143 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2372    1.3354   -0.0275 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0473   -0.2561   -1.1765 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0103   -0.1495    1.2368 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6887   -0.4277    0.0501 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6161    1.5125   -0.0050 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4149    0.3808    0.0264 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4941    1.5551   -0.9795 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4750    1.6290    0.7766 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0415   -1.0798    0.0139 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2385    0.3209   -2.1788 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1727    0.5114    2.1287 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6168    2.2267   -0.0543 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5754   -0.4734   -2.1004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5097   -0.2838    2.1919 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7162   -0.7782    0.0813 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0525    2.5047   -0.0125 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4965    0.4648    0.0447 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7344   -3.0842    0.0636 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2042   -2.5042   -0.4890 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  6  1  0  0  0  0
  1 18  1  0  0  0  0
  2  9  1  0  0  0  0
  2 15  2  0  0  0  0
  3  9  1  0  0  0  0
  3 27  1  0  0  0  0
  3 28  1  0  0  0  0
  4  5  1  0  0  0  0
  4 16  1  0  0  0  0
  4 17  1  0  0  0  0
  5  7  2  0  0  0  0
  5  8  1  0  0  0  0
  6  9  2  0  0  0  0
  6 10  1  0  0  0  0
  7 11  1  0  0  0  0
  7 19  1  0  0  0  0
  8 12  2  0  0  0  0
  8 20  1  0  0  0  0
 10 14  2  0  0  0  0
 10 21  1  0  0  0  0
 11 13  2  0  0  0  0
 11 22  1  0  0  0  0
 12 13  1  0  0  0  0
 12 23  1  0  0  0  0
 13 24  1  0  0  0  0
 14 15  1  0  0  0  0
 14 25  1  0  0  0  0
 15 26  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07281

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
NC1=NC=CC=C1NCC1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C12H13N3/c13-12-11(7-4-8-14-12)15-9-10-5-2-1-3-6-10/h1-8,15H,9H2,(H2,13,14)

> <INCHI_KEY>
MUKAGFLFIMVSQN-UHFFFAOYSA-N

> <FORMULA>
C12H13N3

> <MOLECULAR_WEIGHT>
199.2517

> <EXACT_MASS>
199.110947431

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
28

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9293483046941428

> <JCHEM_AVERAGE_POLARIZABILITY>
22.095514746063788

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N3-benzylpyridine-2,3-diamine

> <ALOGPS_LOGP>
1.62

> <JCHEM_LOGP>
1.7183562096666667

> <ALOGPS_LOGS>
-2.48

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
7.119055924775714

> <JCHEM_POLAR_SURFACE_AREA>
50.94

> <JCHEM_REFRACTIVITY>
63.72140000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.56e-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 N~3~-BENZYLPYRIDINE-2,3-DIAMINE (DB07281)

Structure for N~3~-BENZYLPYRIDINE-2,3-DIAMINE (DB07281)