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NCID-ZINC01665065

 MMsINC code: MMs02301245
Type: Neutral
Formula: C5H8N2O2
SMILES:   O(CCC#N)C(=O)NC
InChI:   InChI=1/C5H8N2O2/c1-7-5(8)9-4-2-3-6/h2,4H2,1H3,(H,7,8)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-14.8335 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 128.131 g/mol  logS: -0.09922  SlogP: 0.256084  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0367453  Sterimol/B1: 2.3748  Sterimol/B2: 2.37538  Sterimol/B3: 2.96429
  Sterimol/B4: 2.97676  Sterimol/L: 12.4433 
 
 Surface and Volume Properties
  Accessible surface: 327.166  Positive charged surface: 245.492  Negative charged surface: 81.6739  Volume: 125.75
  Hydrophobic surface: 171.582  Hydrophilic surface: 155.584
 
 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.