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ENAMINE-ZINC01628124

 MMsINC code: MMs01243070
Type: Neutral
Formula: C7H8N2O2
SMILES:   O=C1NC(=O)NC2=C1CCC2
InChI:   InChI=1/C7H8N2O2/c10-6-4-2-1-3-5(4)8-7(11)9-6/h1-3H2,(H2,8,9,10,11)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-12.6512 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 152.153 g/mol  logS: -0.83589  SlogP: 0.2638  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0698381  Sterimol/B1: 2.55725  Sterimol/B2: 2.89278  Sterimol/B3: 3.60441
  Sterimol/B4: 4.34921  Sterimol/L: 9.87941 
 
 Surface and Volume Properties
  Accessible surface: 313.752  Positive charged surface: 197.845  Negative charged surface: 115.907  Volume: 135
  Hydrophobic surface: 156.867  Hydrophilic surface: 156.885
 
 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.