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ENAMINE-ZINC00409298

 MMsINC code: MMs01230176
Type: Neutral
Formula: C5H6N2O2
SMILES:   O=C1NC(=O)N(C=C1)C
InChI:   InChI=1/C5H6N2O2/c1-7-3-2-4(8)6-5(7)9/h2-3H,1H3,(H,6,8,9)

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Potential Energy
Epot(MMFF94)=-15.1971 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 126.115 g/mol  logS: -0.30706  SlogP: -0.3183  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0318246  Sterimol/B1: 2.09903  Sterimol/B2: 2.51303  Sterimol/B3: 3.59042
  Sterimol/B4: 3.97521  Sterimol/L: 9.11384 
 
 Surface and Volume Properties
  Accessible surface: 280.915  Positive charged surface: 174.487  Negative charged surface: 106.428  Volume: 110.5
  Hydrophobic surface: 153.494  Hydrophilic surface: 127.421
 
 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.