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PUBCHEM-ZINC00122171

 MMsINC code: MMs02633925
Type: Neutral
Formula: C9H5NO
SMILES:   o1c2c(cc1C#N)cccc2
InChI:   InChI=1/C9H5NO/c10-6-8-5-7-3-1-2-4-9(7)11-8/h1-5H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=27.4015 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 143.145 g/mol  logS: -3.33406  SlogP: 2.30448  Reactive groups: 0
 
 Topological Properties
  Globularity: 2.07963e-07  Sterimol/B1: 2.097  Sterimol/B2: 2.09824  Sterimol/B3: 3.20506
  Sterimol/B4: 4.70482  Sterimol/L: 11.486 
 
 Surface and Volume Properties
  Accessible surface: 328.749  Positive charged surface: 163.627  Negative charged surface: 159.278  Volume: 141.125
  Hydrophobic surface: 229.572  Hydrophilic surface: 99.177
 
 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.