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NCID-ZINC05048080

 MMsINC code: MMs02432484
Type: Neutral
Formula: C8H8N2O2
SMILES:   Oc1ccccc1\C=N/NC=O
InChI:   InChI=1/C8H8N2O2/c11-6-10-9-5-7-3-1-2-4-8(7)12/h1-6,12H,(H,10,11)/b9-5-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=72.3105 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 164.164 g/mol  logS: -1.30458  SlogP: 0.4721  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0344967  Sterimol/B1: 2.22133  Sterimol/B2: 2.50854  Sterimol/B3: 2.82056
  Sterimol/B4: 5.88413  Sterimol/L: 10.9326 
 
 Surface and Volume Properties
  Accessible surface: 342.872  Positive charged surface: 210.638  Negative charged surface: 132.234  Volume: 153.625
  Hydrophobic surface: 180.74  Hydrophilic surface: 162.132
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.