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CHEMBRIDGE-ZINC03903100

 MMsINC code: MMs00757252
Type: Neutral
Formula: C13H8N4O4
SMILES:   O=[N+]([O-])c1cc([N+](=O)[O-])cc2c1[nH]nc2-c1ccccc1
InChI:   InChI=1/C13H8N4O4/c18-16(19)9-6-10-12(8-4-2-1-3-5-8)14-15-13(10)11(7-9)17(20)21/h1-7H,(H,14,15)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=83.6172 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 284.231 g/mol  logS: -5.64324  SlogP: 3.0463  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.023301  Sterimol/B1: 2.65065  Sterimol/B2: 2.72709  Sterimol/B3: 5.05988
  Sterimol/B4: 5.16205  Sterimol/L: 14.173 
 
 Surface and Volume Properties
  Accessible surface: 462.813  Positive charged surface: 166.998  Negative charged surface: 290.029  Volume: 233.5
  Hydrophobic surface: 254.577  Hydrophilic surface: 208.236
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.