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APOLLO-ZINC00160529

 MMsINC code: MMs00045862
Type: Neutral
Formula: C7H5NO2
SMILES:   O=Cc1nc(ccc1)C=O
InChI:   InChI=1/C7H5NO2/c9-4-6-2-1-3-7(5-10)8-6/h1-5H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=47.7714 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 135.122 g/mol  logS: -0.4448  SlogP: 0.7066  Reactive groups: 1
 
 Topological Properties
  Globularity: 2.50519e-07  Sterimol/B1: 2.097  Sterimol/B2: 2.09829  Sterimol/B3: 2.56511
  Sterimol/B4: 5.82302  Sterimol/L: 9.70053 
 
 Surface and Volume Properties
  Accessible surface: 301.583  Positive charged surface: 170.455  Negative charged surface: 131.128  Volume: 124.125
  Hydrophobic surface: 147.632  Hydrophilic surface: 153.951
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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.