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NCID-ZINC01574057

 MMsINC code: MMs02233313
Type: Neutral
Formula: C5H8N2O2
SMILES:   OC1C=CNC(=O)NC1
InChI:   InChI=1/C5H8N2O2/c8-4-1-2-6-5(9)7-3-4/h1-2,4,8H,3H2,(H2,6,7,9)/t4-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=22.0405 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 128.131 g/mol  logS: 0.1768  SlogP: -0.8262  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.344292  Sterimol/B1: 2.49887  Sterimol/B2: 2.56448  Sterimol/B3: 3.85701
  Sterimol/B4: 5.48374  Sterimol/L: 8.34268 
 
 Surface and Volume Properties
  Accessible surface: 280.632  Positive charged surface: 200.725  Negative charged surface: 79.9077  Volume: 114
  Hydrophobic surface: 128.014  Hydrophilic surface: 152.618
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.