Mrv1572004191601082D          

  8  8  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 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   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
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  4  3  2  0  0  0  0
  5  1  1  0  0  0  0
  5  4  1  0  0  0  0
  6  4  1  0  0  0  0
  7  2  1  0  0  0  0
  7  3  1  0  0  0  0
  8  5  2  0  0  0  0
M  END
> <DATABASE_ID>
CHEM003990

> <DATABASE_NAME>
chemdb

> <SMILES>
NC1=CNC=CC1=O

> <INCHI_IDENTIFIER>
InChI=1S/C5H6N2O/c6-4-3-7-2-1-5(4)8/h1-3H,6H2,(H,7,8)

> <INCHI_KEY>
OIIBRAGQGFLUFI-UHFFFAOYSA-N

> <FORMULA>
C5H6N2O

> <MOLECULAR_WEIGHT>
110.116

> <EXACT_MASS>
110.048012821

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
14

> <JCHEM_AVERAGE_POLARIZABILITY>
10.497635434152038

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-amino-1,4-dihydropyridin-4-one

> <ALOGPS_LOGP>
-1.66

> <JCHEM_LOGP>
-0.6102536083333332

> <ALOGPS_LOGS>
-0.10

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.499999704912415

> <JCHEM_PKA_STRONGEST_BASIC>
0.10028316658997294

> <JCHEM_POLAR_SURFACE_AREA>
55.12

> <JCHEM_REFRACTIVITY>
31.2413

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.69e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-amino-1H-pyridin-4-one

> <JCHEM_VEBER_RULE>
0

> <NAME>
Guanidine, N-methyl-N'-nitro-N-nitroso-

> <CAS>
70-25-7

> <SYNONYMS>
1-Methyl-2-nitro-1-nitrosoguanidine; <i>N</i>-Methyl-<i>N</i>´-nitro-<i>N</i>-nitrosoguanidine (MNNG); N-Methyl-N'-nitro-N-nitrosoguanidine

$$$$