P55
  Mrv0541 02241214022D          

 26 29  0  0  0  0            999 V2000
   -1.7138   -0.5753    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1988    0.0922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7138    0.7596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9292    0.5047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9292   -0.3203    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2147    0.9172    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4997    0.5047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4997   -0.3203    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2147   -0.7328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2147   -1.5578    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9292   -1.9703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9292   -2.7953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6437   -3.2078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3582   -2.7953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3582   -1.9703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6437   -1.5578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2142    0.9172    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9287    0.5047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6431    0.9172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6431    1.7422    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9287    2.1547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2142    1.7422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3576    2.1547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3576    2.9797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9688    1.5442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2237    2.3288    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 17  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  2  0  0  0  0
 11 16  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 17 22  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 23  1  0  0  0  0
 21 22  1  0  0  0  0
 23 24  1  0  0  0  0
 25 26  3  0  0  0  0
M  END
> <DATABASE_ID>
DB08360

> <DATABASE_NAME>
drugbank

> <SMILES>
CCN1CCN(CC1)C1=NC2=C(C=NN2C(NC2=CC=CC=C2)=N1)C#N

> <INCHI_IDENTIFIER>
InChI=1S/C18H20N8/c1-2-24-8-10-25(11-9-24)17-22-16-14(12-19)13-20-26(16)18(23-17)21-15-6-4-3-5-7-15/h3-7,13H,2,8-11H2,1H3,(H,21,22,23)

> <INCHI_KEY>
BIFHJPUTQBOBGJ-UHFFFAOYSA-N

> <FORMULA>
C18H20N8

> <MOLECULAR_WEIGHT>
348.405

> <EXACT_MASS>
348.18109268

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
46

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.7970221780090316

> <JCHEM_AVERAGE_POLARIZABILITY>
38.166520147798025

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-(4-ethylpiperazin-1-yl)-4-(phenylamino)pyrazolo[1,5-a][1,3,5]triazine-8-carbonitrile

> <ALOGPS_LOGP>
1.81

> <JCHEM_LOGP>
2.9374823623333337

> <ALOGPS_LOGS>
-3.34

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.883101976385008

> <JCHEM_PKA_STRONGEST_BASIC>
7.5940215199810766

> <JCHEM_POLAR_SURFACE_AREA>
85.38

> <JCHEM_REFRACTIVITY>
111.8021

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.59e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08360

> <DRUG_GROUPS>
experimental

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

$$$$