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NCID-ZINC01555832

 MMsINC code: MMs02219441
Type: Neutral
Formula: C14H9NO
SMILES:   O=Cc1nc2c(c3c1cccc3)cccc2
InChI:   InChI=1/C14H9NO/c16-9-14-12-7-2-1-5-10(12)11-6-3-4-8-13(11)15-14/h1-9H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=79.1349 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 207.232 g/mol  logS: -4.01033  SlogP: 3.2005  Reactive groups: 1
 
 Topological Properties
  Globularity: 8.45623e-08  Sterimol/B1: 2.097  Sterimol/B2: 2.09853  Sterimol/B3: 2.4934
  Sterimol/B4: 7.99058  Sterimol/L: 11.9506 
 
 Surface and Volume Properties
  Accessible surface: 396.087  Positive charged surface: 194.083  Negative charged surface: 185.397  Volume: 201
  Hydrophobic surface: 308.536  Hydrophilic surface: 87.551
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.