5CP
  Mrv0541 02241213152D          

 27 30  0  0  0  0            999 V2000
   -0.0295    0.2019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7910    0.2882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2760   -0.3793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9404   -1.1329    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3650   -0.5517    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8414    3.7420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2539    3.0276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    3.0276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7144    2.6151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6282    1.7946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0393    2.9506    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5913    2.3375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1788    1.6230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5144    0.8694    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0964   -0.2930    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5814   -0.9605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1199   -1.2192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2156   -1.9729    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0361   -2.0591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3717   -2.8128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1922   -2.8990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5210   -1.3917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3415   -1.4779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6771   -2.2316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4976   -2.3178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8331   -3.0715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1687   -3.8252    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
  1 14  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3 15  1  0  0  0  0
  4 17  1  0  0  0  0
  5 17  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  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
 15 16  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 22  1  0  0  0  0
 20 21  1  0  0  0  0
 21 24  2  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  3  0  0  0  0
M  END
> <DATABASE_ID>
DB07168

> <DATABASE_NAME>
drugbank

> <SMILES>
CNC1=NC(NC2=CC=C(CC#N)C=C2)=NC(NC2=NNC(=C2)C2CC2)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C19H20N8/c1-21-16-11-17(23-18-10-15(26-27-18)13-4-5-13)25-19(24-16)22-14-6-2-12(3-7-14)8-9-20/h2-3,6-7,10-11,13H,4-5,8H2,1H3,(H4,21,22,23,24,25,26,27)

> <INCHI_KEY>
MFMSRHREFZCFSN-UHFFFAOYSA-N

> <FORMULA>
C19H20N8

> <MOLECULAR_WEIGHT>
360.4157

> <EXACT_MASS>
360.18109268

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
47

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.0006707006699551356

> <JCHEM_AVERAGE_POLARIZABILITY>
40.14838756591872

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-[4-({4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-6-(methylamino)pyrimidin-2-yl}amino)phenyl]acetonitrile

> <ALOGPS_LOGP>
4.03

> <JCHEM_LOGP>
3.4877355356666673

> <ALOGPS_LOGS>
-3.80

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.848921679670601

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.973283638081067

> <JCHEM_PKA_STRONGEST_BASIC>
3.3419926467766827

> <JCHEM_POLAR_SURFACE_AREA>
114.34

> <JCHEM_REFRACTIVITY>
107.0924

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.65e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07168

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
[4-({4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-6-(methylamino)pyrimidin-2-yl}amino)phenyl]acetonitrile

$$$$