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PUBCHEM-ZINC05650603

 MMsINC code: MMs03336900
Type: Neutral
Formula: C5H8N2O2
SMILES:   O(CC)C(=O)NCC#N
InChI:   InChI=1/C5H8N2O2/c1-2-9-5(8)7-4-3-6/h2,4H2,1H3,(H,7,8)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-12.399 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 128.131 g/mol  logS: -0.54451  SlogP: 0.256084  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0369377  Sterimol/B1: 2.37477  Sterimol/B2: 2.37576  Sterimol/B3: 2.75114
  Sterimol/B4: 3.78215  Sterimol/L: 12.3615 
 
 Surface and Volume Properties
  Accessible surface: 325.594  Positive charged surface: 221.477  Negative charged surface: 104.117  Volume: 123.75
  Hydrophobic surface: 142.355  Hydrophilic surface: 183.239
 
 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.