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NCID-ZINC01594555

 MMsINC code: MMs02248880
Type: Neutral
Formula: C5H8N2O
SMILES:   O=C(N)C(C#N)(C)C
InChI:   InChI=1/C5H8N2O/c1-5(2,3-6)4(7)8/h1-2H3,(H2,7,8)

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Potential Energy
Epot(MMFF94)=10.6324 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 112.132 g/mol  logS: -0.53193  SlogP: 0.021484  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.578028  Sterimol/B1: 2.26899  Sterimol/B2: 2.37299  Sterimol/B3: 4.66826
  Sterimol/B4: 4.87622  Sterimol/L: 8.43147 
 
 Surface and Volume Properties
  Accessible surface: 280.844  Positive charged surface: 156.305  Negative charged surface: 124.539  Volume: 111.875
  Hydrophobic surface: 91.8396  Hydrophilic surface: 189.0044
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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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Ions/Tautomers related molecules: no related molecules available.