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PUBCHEM-ZINC03635739

 MMsINC code: MMs03029703
Type: Neutral
Formula: C7H10N2O2
SMILES:   O=C1NC(=O)NC(C)=C1CC
InChI:   InChI=1/C7H10N2O2/c1-3-5-4(2)8-7(11)9-6(5)10/h3H2,1-2H3,(H2,8,9,10,11)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-14.7431 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 154.169 g/mol  logS: -1.25138  SlogP: 0.5098  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.123097  Sterimol/B1: 2.20095  Sterimol/B2: 3.49704  Sterimol/B3: 3.67025
  Sterimol/B4: 5.01418  Sterimol/L: 10.4027 
 
 Surface and Volume Properties
  Accessible surface: 325.113  Positive charged surface: 196.515  Negative charged surface: 128.598  Volume: 143
  Hydrophobic surface: 155.553  Hydrophilic surface: 169.56
 
 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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Ions/Tautomers related molecules: no related molecules available.