Mrv0541 05031421372D          

  9  9  0  0  0  0            999 V2000
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    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   -0.0000    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
   -0.7145   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  5  3  2  0  0  0  0
  6  4  2  0  0  0  0
  7  2  2  0  0  0  0
  7  3  1  0  0  0  0
  8  2  1  0  0  0  0
  8  4  1  0  0  0  0
  9  3  1  0  0  0  0
  9  4  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM012711

> <DATABASE_NAME>
chemdb

> <SMILES>
CC1=NC(=N)NC(=N)N1

> <INCHI_IDENTIFIER>
InChI=1S/C4H7N5/c1-2-7-3(5)9-4(6)8-2/h1H3,(H4,5,6,7,8,9)

> <INCHI_KEY>
NJYZCEFQAIUHSD-UHFFFAOYSA-N

> <FORMULA>
C4H7N5

> <MOLECULAR_WEIGHT>
125.1319

> <EXACT_MASS>
125.070145249

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
12.017047768048261

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
6-methyl-1,2,3,4-tetrahydro-1,3,5-triazine-2,4-diimine

> <ALOGPS_LOGP>
-1.31

> <JCHEM_LOGP>
-1.4652236320523815

> <ALOGPS_LOGS>
-2.28

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
6.335388051427119

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.85120984956476

> <JCHEM_PKA_STRONGEST_BASIC>
16.472817810858935

> <JCHEM_POLAR_SURFACE_AREA>
84.12

> <JCHEM_REFRACTIVITY>
53.0522

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.55e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
acetoguanamine

> <JCHEM_VEBER_RULE>
0

> <NAME>
6-Methyl-1,3,5-triazine-2,4-diyldiamine

> <CAS>
542-02-9

> <SYNONYMS>
6-Methyl-1,3,5-triazine-2,4-diamine

$$$$