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PUBCHEM-ZINC06094814

 MMsINC code: MMs03540906
Type: Neutral
Formula: C16H9NO
SMILES:   O=Nc1c2c3c4c(cc2)cccc4ccc3cc1
InChI:   InChI=1/C16H9NO/c18-17-14-9-7-12-5-4-10-2-1-3-11-6-8-13(14)16(12)15(10)11/h1-9H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=114.489 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 231.254 g/mol  logS: -6.92696  SlogP: 4.9819  Reactive groups: 0
 
 Topological Properties
  Globularity: 2.24432e-07  Sterimol/B1: 2.09812  Sterimol/B2: 2.0984  Sterimol/B3: 4.42335
  Sterimol/B4: 5.66941  Sterimol/L: 12.83 
 
 Surface and Volume Properties
  Accessible surface: 414.513  Positive charged surface: 163.64  Negative charged surface: 217.659  Volume: 219.875
  Hydrophobic surface: 406.291  Hydrophilic surface: 8.222
 
 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.