
  Mrv0541 02231219362D          

  9  9  0  0  0  0            999 V2000
   27.7034  -16.9726    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.8455  -16.9726    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   26.2745  -16.9726    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   26.9890  -15.7350    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.8455  -15.3225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.9890  -16.5601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.5600  -16.5601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.5600  -15.7350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.2745  -15.3225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  2  0  0  0  0
  2  7  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  6  1  0  0  0  0
  4  9  2  0  0  0  0
  5  8  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
M  END
> <DATABASE_ID>
M2MDB000469

> <DATABASE_NAME>
M2MDB

> <SMILES>
CC1=C(N)NC(=O)N=C1

> <INCHI_IDENTIFIER>
InChI=1S/C5H7N3O/c1-3-2-7-5(9)8-4(3)6/h2H,1H3,(H3,6,7,8,9)

> <INCHI_KEY>
LRSASMSXMSNRBT-UHFFFAOYSA-N

> <FORMULA>
C5H7N3O

> <MOLECULAR_WEIGHT>
125.1286

> <EXACT_MASS>
125.058911861

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
11.885321543269935

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
6-amino-5-methyl-1,2-dihydropyrimidin-2-one

> <ALOGPS_LOGP>
-0.63

> <JCHEM_LOGP>
-0.7520553023333332

> <ALOGPS_LOGS>
-1.15

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.078245303541685

> <JCHEM_PKA_STRONGEST_BASIC>
3.746117471149919

> <JCHEM_POLAR_SURFACE_AREA>
67.48

> <JCHEM_REFRACTIVITY>
42.371900000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.91e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-methylcytosine

> <JCHEM_VEBER_RULE>
0

$$$$
