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PUBCHEM-ZINC06523755

 MMsINC code: MMs03781813
Type: Tautomer
Formula: C6H9N3O
SMILES:   O=C(N)C=1N(CC(=N)C=1)C
InChI:   InChI=1/C6H9N3O/c1-9-3-4(7)2-5(9)6(8)10/h2,7H,3H2,1H3,(H2,8,10)/b7-4+

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Potential Energy
Epot(MMFF94)=53.4606 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 139.158 g/mol  logS: -1.01931  SlogP: -0.67923  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0478954  Sterimol/B1: 1.97976  Sterimol/B2: 2.37525  Sterimol/B3: 2.38627
  Sterimol/B4: 6.52499  Sterimol/L: 9.47109 
 
 Surface and Volume Properties
  Accessible surface: 313.978  Positive charged surface: 233.784  Negative charged surface: 80.1943  Volume: 134.125
  Hydrophobic surface: 143.854  Hydrophilic surface: 170.124
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Parent related molecule:


MMs03781811
PUBCHEM-ZINC06523755