C2M
  Mrv0541 02231217492D          

 17 18  0  0  0  0            999 V2000
    2.1930   -0.2197    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1930   -1.0447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4785   -1.4572    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7640   -1.0447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7640   -0.2197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4785    0.1928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0496    0.1928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6649   -0.2197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3794    0.1928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3794    1.0178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6649    1.4303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0496    1.0178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9074   -1.4572    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0496   -1.4572    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4785    1.0178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0939    1.4303    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.0939   -0.2197    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  2 13  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  4 14  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  6 15  1  0  0  0  0
  7  8  2  0  0  0  0
  7 12  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 17  1  0  0  0  0
 10 11  1  0  0  0  0
 10 16  1  0  0  0  0
 11 12  2  0  0  0  0
M  END
> <DATABASE_ID>
DB04655

> <DATABASE_NAME>
drugbank

> <SMILES>
CC1=C(C(N)=NC(N)=N1)C1=CC(Cl)=C(Cl)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C11H10Cl2N4/c1-5-9(10(14)17-11(15)16-5)6-2-3-7(12)8(13)4-6/h2-4H,1H3,(H4,14,15,16,17)

> <INCHI_KEY>
VQJHOPSWBGJHQS-UHFFFAOYSA-N

> <FORMULA>
C11H10Cl2N4

> <MOLECULAR_WEIGHT>
269.13

> <EXACT_MASS>
268.028251754

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
27

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9884104814629218

> <JCHEM_AVERAGE_POLARIZABILITY>
26.068894401260682

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-(3,4-dichlorophenyl)-6-methylpyrimidine-2,4-diamine

> <ALOGPS_LOGP>
2.87

> <JCHEM_LOGP>
2.6518119836666667

> <ALOGPS_LOGS>
-3.55

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
17.21045891934583

> <JCHEM_PKA_STRONGEST_BASIC>
7.934795664045915

> <JCHEM_POLAR_SURFACE_AREA>
77.82

> <JCHEM_REFRACTIVITY>
71.71990000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.58e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04655

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Metoprine

> <SYNONYMS>
Metoprine

$$$$