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PUBCHEM-ZINC06071269

 MMsINC code: MMs03524108
Type: Neutral
Formula: C7H6N2O3
SMILES:   O=Nc1cc([N+](=O)[O-])c(cc1)C
InChI:   InChI=1/C7H6N2O3/c1-5-2-3-6(8-10)4-7(5)9(11)12/h2-4H,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=48.8516 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 166.136 g/mol  logS: -2.79252  SlogP: 2.30112  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0308836  Sterimol/B1: 2.36023  Sterimol/B2: 2.50354  Sterimol/B3: 2.91722
  Sterimol/B4: 5.69046  Sterimol/L: 10.275 
 
 Surface and Volume Properties
  Accessible surface: 323.53  Positive charged surface: 116.345  Negative charged surface: 207.186  Volume: 138.875
  Hydrophobic surface: 240.616  Hydrophilic surface: 82.914
 
 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.