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PUBCHEM-ZINC04099817

 MMsINC code: MMs03091502
Type: Neutral
Formula: C14H9NO
SMILES:   O=Cc1c2c(nc3c(c2)cccc3)ccc1
InChI:   InChI=1/C14H9NO/c16-9-11-5-3-7-14-12(11)8-10-4-1-2-6-13(10)15-14/h1-9H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=65.2386 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 207.232 g/mol  logS: -3.82621  SlogP: 3.2005  Reactive groups: 1
 
 Topological Properties
  Globularity: 1.11726e-07  Sterimol/B1: 2.09734  Sterimol/B2: 2.09858  Sterimol/B3: 3.57557
  Sterimol/B4: 5.41365  Sterimol/L: 12.304 
 
 Surface and Volume Properties
  Accessible surface: 403.596  Positive charged surface: 204.908  Negative charged surface: 187.616  Volume: 202.625
  Hydrophobic surface: 317.737  Hydrophilic surface: 85.859
 
 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.