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CHEMBRIDGE-ZINC04949546

 MMsINC code: MMs00813351
Type: Neutral
Formula: C11H10N2O
SMILES:   o1cccc1\C=N\Nc1ccccc1
InChI:   InChI=1/C11H10N2O/c1-2-5-10(6-3-1)13-12-9-11-7-4-8-14-11/h1-9,13H/b12-9+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=51.5671 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 186.214 g/mol  logS: -2.75848  SlogP: 2.7256  Reactive groups: 0
 
 Topological Properties
  Globularity: 1.46554e-07  Sterimol/B1: 2.097  Sterimol/B2: 2.09888  Sterimol/B3: 3.28633
  Sterimol/B4: 4.61292  Sterimol/L: 14.392 
 
 Surface and Volume Properties
  Accessible surface: 417.965  Positive charged surface: 229.95  Negative charged surface: 188.015  Volume: 188.125
  Hydrophobic surface: 364.219  Hydrophilic surface: 53.746
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.