Mrv1909 05201914432D          

 19 21  0  0  1  0            999 V2000
    0.2078    7.4964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6127    7.4102    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9482    6.6565    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5357    5.9420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0878    5.3289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8414    5.6645    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7552    6.4850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5559    5.2520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5559    4.4270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2704    4.0145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2704    3.1895    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5559    2.7770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5559    1.9520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9684    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9849    4.4270    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9849    5.2520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6993    5.6645    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2704    5.6645    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  2  1  6  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  3  7  1  0  0  0  0
  6  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
 14 15  1  0  0  0  0
 13 15  1  0  0  0  0
 10 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
  8 19  1  0  0  0  0
M  END
> <DATABASE_ID>
DB15027

> <DATABASE_NAME>
drugbank

> <SMILES>
CN[C@@H]1CCN(C1)C1=CC(NCC2CC2)=NC(N)=N1

> <INCHI_IDENTIFIER>
InChI=1S/C13H22N6/c1-15-10-4-5-19(8-10)12-6-11(17-13(14)18-12)16-7-9-2-3-9/h6,9-10,15H,2-5,7-8H2,1H3,(H3,14,16,17,18)/t10-/m1/s1

> <INCHI_KEY>
ISBHYKVAFKTATD-SNVBAGLBSA-N

> <FORMULA>
C13H22N6

> <MOLECULAR_WEIGHT>
262.361

> <EXACT_MASS>
262.190594732

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
41

> <JCHEM_AVERAGE_POLARIZABILITY>
30.29643319708481

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N4-(cyclopropylmethyl)-6-[(3R)-3-(methylamino)pyrrolidin-1-yl]pyrimidine-2,4-diamine

> <ALOGPS_LOGP>
1.64

> <JCHEM_LOGP>
1.0337082939999993

> <ALOGPS_LOGS>
-3.25

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA_STRONGEST_ACIDIC>
17.053786026857814

> <JCHEM_PKA_STRONGEST_BASIC>
9.59488268478004

> <JCHEM_POLAR_SURFACE_AREA>
79.1

> <JCHEM_REFRACTIVITY>
79.8511

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.47e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-14-fluoro-2-methyl-6,9,10,19-tetraazapentacyclo[14.2.1.0^{2,6}.0^{8,18}.0^{12,17}]nonadeca-1(18),8,12(17),13,15-pentaen-11-one

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB15027

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Adriforant

> <SYNONYMS>
Adriforant; PF-03893787

$$$$