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IBS-ZINC02168662

 MMsINC code: MMs01797776
Type: Neutral
Formula: C10H6N2O4
SMILES:   O=[N+]([O-])c1cc2cc([N+](=O)[O-])ccc2cc1
InChI:   InChI=1/C10H6N2O4/c13-11(14)9-3-1-7-2-4-10(12(15)16)6-8(7)5-9/h1-6H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=68.9815 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 218.168 g/mol  logS: -4.84322  SlogP: 2.6562  Reactive groups: 0
 
 Topological Properties
  Globularity: 1.6748e-07  Sterimol/B1: 2.09741  Sterimol/B2: 2.09898  Sterimol/B3: 2.56489
  Sterimol/B4: 5.85105  Sterimol/L: 13.0785 
 
 Surface and Volume Properties
  Accessible surface: 383.491  Positive charged surface: 119.473  Negative charged surface: 252.947  Volume: 176.875
  Hydrophobic surface: 217.769  Hydrophilic surface: 165.722
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.