P29
  Mrv0541 02241214022D          

 26 29  0  0  0  0            999 V2000
   -1.4831    0.5199    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9680    1.1874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4831    1.8548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6985    1.5999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6985    0.7749    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0160    2.0124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7305    1.5999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7305    0.7749    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0160    0.3624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0160   -0.4626    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6985   -0.8751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6985   -1.7001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4130   -2.1126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4992   -2.9331    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3062   -3.1046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7187   -2.3902    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1666   -1.7771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4449    2.0124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1594    1.5999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8739    2.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5883    1.5999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5883    0.7749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8739    0.3624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1594    0.7749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7380    2.6394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9930    3.4240    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  5  1  0  0  0  0
  2  3  1  0  0  0  0
  3 25  1  0  0  0  0
  3  4  2  0  0  0  0
  4  6  1  0  0  0  0
  4  5  1  0  0  0  0
  5  9  1  0  0  0  0
  6  7  2  0  0  0  0
  7 18  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 17  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 24  2  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 25 26  3  0  0  0  0
M  END
> <DATABASE_ID>
DB08345

> <DATABASE_NAME>
drugbank

> <SMILES>
N#CC1=C2N=C(NC3=CC=CC=C3)N=C(NCCC3=CN=CN3)N2N=C1

> <INCHI_IDENTIFIER>
InChI=1S/C17H15N9/c18-8-12-9-22-26-15(12)24-16(23-13-4-2-1-3-5-13)25-17(26)20-7-6-14-10-19-11-21-14/h1-5,9-11H,6-7H2,(H,19,21)(H2,20,23,24,25)

> <INCHI_KEY>
IWUUKHQIKFHWIW-UHFFFAOYSA-N

> <FORMULA>
C17H15N9

> <MOLECULAR_WEIGHT>
345.3613

> <EXACT_MASS>
345.145041525

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
41

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.6635225819045308

> <JCHEM_AVERAGE_POLARIZABILITY>
35.42855759831304

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-{[2-(1H-imidazol-5-yl)ethyl]amino}-2-(phenylamino)pyrazolo[1,5-a][1,3,5]triazine-8-carbonitrile

> <ALOGPS_LOGP>
1.53

> <JCHEM_LOGP>
1.6842530543333334

> <ALOGPS_LOGS>
-3.77

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
13.512243750249358

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.068409864967556

> <JCHEM_PKA_STRONGEST_BASIC>
7.294916532327259

> <JCHEM_POLAR_SURFACE_AREA>
119.61000000000001

> <JCHEM_REFRACTIVITY>
109.0789

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.91e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08345

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
4-(2-(1H-IMIDAZOL-4-YL)ETHYLAMINO)-2-(PHENYLAMINO)PYRAZOLO[1,5-A][1,3,5]TRIAZINE-8-CARBONITRILE

$$$$