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NCID-ZINC01593383

 MMsINC code: MMs02247748
Type: Neutral
Formula: C15H11NO
SMILES:   o1nc(c(c1)-c1ccccc1)-c1ccccc1
InChI:   InChI=1/C15H11NO/c1-3-7-12(8-4-1)14-11-17-16-15(14)13-9-5-2-6-10-13/h1-11H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=69.0312 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 221.259 g/mol  logS: -4.85279  SlogP: 4.0086  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.105253  Sterimol/B1: 2.35893  Sterimol/B2: 2.99239  Sterimol/B3: 3.37041
  Sterimol/B4: 7.20794  Sterimol/L: 12.1887 
 
 Surface and Volume Properties
  Accessible surface: 429.009  Positive charged surface: 209.98  Negative charged surface: 219.029  Volume: 223.375
  Hydrophobic surface: 400.873  Hydrophilic surface: 28.136
 
 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.