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CHEMBRIDGE-ZINC04949136

 MMsINC code: MMs00813049
Type: Neutral
Formula: C9H10N2O
SMILES:   O=C(\C=N/Nc1ccccc1)C
InChI:   InChI=1/C9H10N2O/c1-8(12)7-10-11-9-5-3-2-4-6-9/h2-7,11H,1H3/b10-7-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=56.3927 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 162.192 g/mol  logS: -1.57772  SlogP: 1.6733  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00990564  Sterimol/B1: 2.18817  Sterimol/B2: 2.49802  Sterimol/B3: 3.39279
  Sterimol/B4: 3.889  Sterimol/L: 12.8336 
 
 Surface and Volume Properties
  Accessible surface: 375.531  Positive charged surface: 224.937  Negative charged surface: 150.594  Volume: 163.5
  Hydrophobic surface: 304.092  Hydrophilic surface: 71.439
 
 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.