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PUBCHEM-ZINC05420661

 MMsINC code: MMs03263947
Type: Neutral
Formula: C12H9N3O4
SMILES:   O=[N+]([O-])c1cc(Nc2ccc([N+](=O)[O-])cc2)ccc1
InChI:   InChI=1/C12H9N3O4/c16-14(17)11-6-4-9(5-7-11)13-10-2-1-3-12(8-10)15(18)19/h1-8,13H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=93.338 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 259.221 g/mol  logS: -4.58566  SlogP: 3.2466  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0573848  Sterimol/B1: 2.33967  Sterimol/B2: 3.19348  Sterimol/B3: 3.63028
  Sterimol/B4: 5.78004  Sterimol/L: 13.7328 
 
 Surface and Volume Properties
  Accessible surface: 442.052  Positive charged surface: 173.154  Negative charged surface: 268.898  Volume: 218.75
  Hydrophobic surface: 259.895  Hydrophilic surface: 182.157
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 0  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.