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PUBCHEM-ZINC06092550

 MMsINC code: MMs03538674
Type: Neutral
Formula: C6H4N2O3
SMILES:   O=Nc1cc([N+](=O)[O-])ccc1
InChI:   InChI=1/C6H4N2O3/c9-7-5-2-1-3-6(4-5)8(10)11/h1-4H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=39.4762 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 152.109 g/mol  logS: -2.63205  SlogP: 1.9927  Reactive groups: 0
 
 Topological Properties
  Globularity: 2.26657e-07  Sterimol/B1: 2.097  Sterimol/B2: 2.09917  Sterimol/B3: 2.53446
  Sterimol/B4: 5.32592  Sterimol/L: 10.3115 
 
 Surface and Volume Properties
  Accessible surface: 302.768  Positive charged surface: 91.4139  Negative charged surface: 211.354  Volume: 123.125
  Hydrophobic surface: 209.315  Hydrophilic surface: 93.453
 
 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.