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CHEMBRIDGE-ZINC01580839

 MMsINC code: MMs00694694
Type: Neutral
Formula: C13H6N2O5
SMILES:   O=C1c2cc([N+](=O)[O-])ccc2-c2c1ccc([N+](=O)[O-])c2
InChI:   InChI=1/C13H6N2O5/c16-13-10-4-2-7(14(17)18)5-11(10)9-3-1-8(15(19)20)6-12(9)13/h1-6H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=97.9735 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 270.2 g/mol  logS: -5.81903  SlogP: 2.7144  Reactive groups: 0
 
 Topological Properties
  Globularity: 9.34086e-08  Sterimol/B1: 2.097  Sterimol/B2: 2.09871  Sterimol/B3: 2.97748
  Sterimol/B4: 6.3523  Sterimol/L: 14.6498 
 
 Surface and Volume Properties
  Accessible surface: 437.524  Positive charged surface: 139.97  Negative charged surface: 285.905  Volume: 215.75
  Hydrophobic surface: 227.664  Hydrophilic surface: 209.86
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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.