Mrv1909 05201915012D          

 17 18  0  0  0  0            999 V2000
    0.0000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2978   -1.8209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.4042    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1311   -1.8209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.2292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -3.6417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.4667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -4.8792    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -4.8792    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.4667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -4.8792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.4667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -4.8792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -3.6417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -3.6417    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  3  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  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
 14 16  1  0  0  0  0
 12 17  2  0  0  0  0
  7 17  1  0  0  0  0
M  END
> <DATABASE_ID>
DB15220

> <DATABASE_NAME>
drugbank

> <SMILES>
CNC1CN(C1)C1=CC(N)=NC(CC(C)C)=N1

> <INCHI_IDENTIFIER>
InChI=1S/C12H21N5/c1-8(2)4-11-15-10(13)5-12(16-11)17-6-9(7-17)14-3/h5,8-9,14H,4,6-7H2,1-3H3,(H2,13,15,16)

> <INCHI_KEY>
QRBVUFXEMHNIDB-UHFFFAOYSA-N

> <FORMULA>
C12H21N5

> <MOLECULAR_WEIGHT>
235.335

> <EXACT_MASS>
235.179695696

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
38

> <JCHEM_AVERAGE_POLARIZABILITY>
27.752446851741045

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
6-[3-(methylamino)azetidin-1-yl]-2-(2-methylpropyl)pyrimidin-4-amine

> <ALOGPS_LOGP>
1.34

> <JCHEM_LOGP>
2.0864005553333325

> <ALOGPS_LOGS>
-2.98

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA_STRONGEST_BASIC>
8.827613872260489

> <JCHEM_POLAR_SURFACE_AREA>
67.07

> <JCHEM_REFRACTIVITY>
71.3048

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.48e-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>
DB15220

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Seliforant

> <SYNONYMS>
Seliforant

$$$$