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NCID-ZINC04100749

 MMsINC code: MMs02382828
Type: Neutral
Formula: C14H9NO
SMILES:   O=Cc1c2c(nc3c1cccc3)cccc2
InChI:   InChI=1/C14H9NO/c16-9-12-10-5-1-3-7-13(10)15-14-8-4-2-6-11(12)14/h1-9H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=73.8256 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: 9.36368e-05  Sterimol/B1: 2.097  Sterimol/B2: 2.10522  Sterimol/B3: 4.6379
  Sterimol/B4: 4.66189  Sterimol/L: 12.0701 
 
 Surface and Volume Properties
  Accessible surface: 396.367  Positive charged surface: 206.711  Negative charged surface: 178.585  Volume: 202.5
  Hydrophobic surface: 318.478  Hydrophilic surface: 77.889
 
 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.