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PUBCHEM-ZINC06523887

 MMsINC code: MMs03781961
Type: Neutral
Formula: C8H5NO2-2
SMILES:   O=[N+]([O-])c1ccc(cc1)[C-]=[CH-]
InChI:   InChI=1/C8H5NO2/c1-2-7-3-5-8(6-4-7)9(10)11/h1,3-6H/q-2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=20.3702 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 147.133 g/mol  logS: -2.81292  SlogP: 1.73528  Reactive groups: 0
 
 Topological Properties
  Globularity: 9.33715e-07  Sterimol/B1: 2.09695  Sterimol/B2: 2.10271  Sterimol/B3: 3.19415
  Sterimol/B4: 4.38181  Sterimol/L: 11.6173 
 
 Surface and Volume Properties
  Accessible surface: 326.461  Positive charged surface: 77.6466  Negative charged surface: 248.814  Volume: 139.25
  Hydrophobic surface: 165.876  Hydrophilic surface: 160.585
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 2  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.