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NCID-ZINC01721815

 MMsINC code: MMs02346429
Type: Neutral
Formula: C4H6N2O2
SMILES:   O(CC)C(=O)NC#N
InChI:   InChI=1/C4H6N2O2/c1-2-8-4(7)6-3-5/h2H2,1H3,(H,6,7)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-27.0461 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 114.104 g/mol  logS: -0.60047  SlogP: 0.213584  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0396726  Sterimol/B1: 2.3751  Sterimol/B2: 2.37531  Sterimol/B3: 2.57254
  Sterimol/B4: 3.43481  Sterimol/L: 11.3053 
 
 Surface and Volume Properties
  Accessible surface: 292.362  Positive charged surface: 186.319  Negative charged surface: 106.042  Volume: 106.125
  Hydrophobic surface: 105.624  Hydrophilic surface: 186.738
 
 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.