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APOLLO-ZINC01494953

 MMsINC code: MMs00049284
Type: Neutral
Formula: C6H5NO2
SMILES:   Oc1cccnc1C=O
InChI:   InChI=1/C6H5NO2/c8-4-5-6(9)2-1-3-7-5/h1-4,9H

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=44.985 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 123.111 g/mol  logS: 0.07618  SlogP: 0.5997  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0119622  Sterimol/B1: 2.17425  Sterimol/B2: 2.21412  Sterimol/B3: 3.55717
  Sterimol/B4: 3.78685  Sterimol/L: 8.86954 
 
 Surface and Volume Properties
  Accessible surface: 285.028  Positive charged surface: 183.037  Negative charged surface: 101.991  Volume: 112
  Hydrophobic surface: 153.914  Hydrophilic surface: 131.114
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.