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NCID-ZINC01701821

 MMsINC code: MMs02331272
Type: Neutral
Formula: C5H8N2O2
SMILES:   O=C1NC(=O)NC1CC
InChI:   InChI=1/C5H8N2O2/c1-2-3-4(8)7-5(9)6-3/h3H,2H2,1H3,(H2,6,7,8,9)/t3-/m0/s1

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Potential Energy
Epot(MMFF94)=-13.5827 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 128.131 g/mol  logS: -0.66946  SlogP: -0.3956  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.124286  Sterimol/B1: 2.88401  Sterimol/B2: 3.09558  Sterimol/B3: 3.3845
  Sterimol/B4: 4.37277  Sterimol/L: 9.0698 
 
 Surface and Volume Properties
  Accessible surface: 289.386  Positive charged surface: 182.806  Negative charged surface: 106.58  Volume: 114.75
  Hydrophobic surface: 107.437  Hydrophilic surface: 181.949
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.