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PUBCHEM-ZINC05285697

 MMsINC code: MMs03233303
Type: Neutral
Formula: C4H6N2O
SMILES:   O(n1ccnc1)C
InChI:   InChI=1/C4H6N2O/c1-7-6-3-2-5-4-6/h2-4H,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=13.1032 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 98.105 g/mol  logS: -0.01589  SlogP: -0.0585  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0318359  Sterimol/B1: 2.37351  Sterimol/B2: 2.37658  Sterimol/B3: 3.19027
  Sterimol/B4: 3.43081  Sterimol/L: 9.44796 
 
 Surface and Volume Properties
  Accessible surface: 258.66  Positive charged surface: 199.221  Negative charged surface: 59.439  Volume: 95.625
  Hydrophobic surface: 197.923  Hydrophilic surface: 60.737
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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.