Mrv1909 01012015092D          

 11 11  0  0  0  0            999 V2000
   -0.3545    1.6498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3545    0.8248    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3573    0.4129    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3573   -0.4121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0718   -0.8247    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0718   -1.6498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7864   -0.4121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3527   -0.8239    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0689   -0.4158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7864   -0.8300    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0689    0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  3  2  1  0  0  0  0
  4  3  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  8  4  1  0  0  0  0
  9  8  2  0  0  0  0
  9 10  1  0  0  0  0
 11  9  1  0  0  0  0
  2 11  1  0  0  0  0
M  END
> <DATABASE_ID>
DB12509

> <DATABASE_NAME>
drugbank

> <SMILES>
C[C@@H]1NC(N)=NC(=N1)N(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C6H13N5/c1-4-8-5(7)10-6(9-4)11(2)3/h4H,1-3H3,(H3,7,8,9,10)/t4-/m1/s1

> <INCHI_KEY>
GFICWFZTBXUVIG-SCSAIBSYSA-N

> <FORMULA>
C6H13N5

> <MOLECULAR_WEIGHT>
155.205

> <EXACT_MASS>
155.117095439

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
24

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
1.6716795699574267

> <JCHEM_AVERAGE_POLARIZABILITY>
16.61935770886267

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(6R)-N4,N4,6-trimethyl-1,6-dihydro-1,3,5-triazine-2,4-diamine

> <ALOGPS_LOGP>
-0.92

> <JCHEM_LOGP>
-0.6887715736666669

> <ALOGPS_LOGS>
-1.53

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
2

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA_STRONGEST_ACIDIC>
17.098700535514222

> <JCHEM_PKA_STRONGEST_BASIC>
10.21390074217334

> <JCHEM_POLAR_SURFACE_AREA>
66.01

> <JCHEM_REFRACTIVITY>
43.28909999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.63e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
mizolastine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB12509

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Imeglimin

> <SYNONYMS>
Imeglimin; Imeglimina; Iméglimine; Imegliminum

$$$$