CQU
  Mrv0541 02241213312D          

 22 25  0  0  0  0            999 V2000
    0.0055   -0.1135    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7200    0.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4936   -1.0960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4345   -0.1135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3002    1.8141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7200   -2.1760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1489    0.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1489    1.1240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1207    1.7278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7481    1.2010    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8877    2.5285    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0807    2.3570    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0055    1.5365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7200    1.1240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4345    1.5365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0055   -0.9385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7089   -1.3510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7089   -2.1760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4936   -2.4309    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9785   -1.7635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0055   -2.5885    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7200   -1.3510    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 16  1  0  0  0  0
  2  4  2  0  0  0  0
  2 14  1  0  0  0  0
  3 17  1  0  0  0  0
  3 20  2  0  0  0  0
  4  7  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  2  0  0  0  0
  6 21  2  0  0  0  0
  6 22  1  0  0  0  0
  7  8  2  0  0  0  0
  8 15  1  0  0  0  0
 10 13  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 16 17  1  0  0  0  0
 16 22  2  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 18 21  1  0  0  0  0
 19 20  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07584

> <DATABASE_NAME>
drugbank

> <SMILES>
CC1=NN=C(N1)C1=CC=CC=C1NC1=NC=NC2=C1C=CN2

> <INCHI_IDENTIFIER>
InChI=1S/C15H13N7/c1-9-19-15(22-21-9)10-4-2-3-5-12(10)20-14-11-6-7-16-13(11)17-8-18-14/h2-8H,1H3,(H,19,21,22)(H2,16,17,18,20)

> <INCHI_KEY>
OKGCSZUKOGMZAL-UHFFFAOYSA-N

> <FORMULA>
C15H13N7

> <MOLECULAR_WEIGHT>
291.3106

> <EXACT_MASS>
291.123243451

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
35

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.15422348880478465

> <JCHEM_AVERAGE_POLARIZABILITY>
30.255114063842775

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-[2-(5-methyl-4H-1,2,4-triazol-3-yl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine

> <ALOGPS_LOGP>
2.40

> <JCHEM_LOGP>
1.619256106

> <ALOGPS_LOGS>
-3.82

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.525510205691456

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.454670235526713

> <JCHEM_PKA_STRONGEST_BASIC>
5.267896257303748

> <JCHEM_POLAR_SURFACE_AREA>
95.17

> <JCHEM_REFRACTIVITY>
95.2744

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.42e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07584

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
N-[2-(5-methyl-4H-1,2,4-triazol-3-yl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine

$$$$