SCE
  Mrv0541 02241214092D          

 18 20  0  0  0  0            999 V2000
   -1.2664    1.8755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4818    1.6206    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4818    0.7956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2664    0.5407    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7513    1.2081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2327    2.0331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9472    1.6206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9472    0.7956    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2327    0.3831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2327   -0.4419    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9472   -0.8544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9472   -1.6794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6617   -2.0919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6617   -2.9169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9472   -3.3294    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2327   -2.9169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2327   -2.0919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5213    2.6602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 18  1  0  0  0  0
  2  6  1  0  0  0  0
  3  9  1  0  0  0  0
  3  2  1  0  0  0  0
  4  5  1  0  0  0  0
  4  3  2  0  0  0  0
  5  1  2  0  0  0  0
  7  6  2  0  0  0  0
  8  7  1  0  0  0  0
  9  8  2  0  0  0  0
 10 11  1  0  0  0  0
 10  9  1  0  0  0  0
 12 13  1  0  0  0  0
 12 11  1  0  0  0  0
 14 13  2  0  0  0  0
 15 14  1  0  0  0  0
 16 15  2  0  0  0  0
 16 17  1  0  0  0  0
 17 12  2  0  0  0  0
M  END
> <DATABASE_ID>
DB08533

> <DATABASE_NAME>
drugbank

> <SMILES>
CC1=CN=C2N1C=CN=C2NCC1=CC=NC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C13H13N5/c1-10-8-17-13-12(15-6-7-18(10)13)16-9-11-2-4-14-5-3-11/h2-8H,9H2,1H3,(H,15,16)

> <INCHI_KEY>
LXRVAGIYXNQOKP-UHFFFAOYSA-N

> <FORMULA>
C13H13N5

> <MOLECULAR_WEIGHT>
239.2758

> <EXACT_MASS>
239.117095441

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
31

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.011928202981666093

> <JCHEM_AVERAGE_POLARIZABILITY>
25.845229763441637

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-methyl-N-[(pyridin-4-yl)methyl]imidazo[1,2-a]pyrazin-8-amine

> <ALOGPS_LOGP>
1.43

> <JCHEM_LOGP>
0.3154746680000002

> <ALOGPS_LOGS>
-3.74

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.05978885539339

> <JCHEM_PKA_STRONGEST_BASIC>
5.090285162553741

> <JCHEM_POLAR_SURFACE_AREA>
55.11

> <JCHEM_REFRACTIVITY>
71.8922

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.32e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08533

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
3-methyl-N-(pyridin-4-ylmethyl)imidazo[1,2-a]pyrazin-8-amine

$$$$