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CHEMBRIDGE-ZINC04776821

 MMsINC code: MMs00786433
Type: Neutral
Formula: C11H6BrClN2O4
SMILES:   Brc1cc(Cl)c(NC(=O)c2oc([N+](=O)[O-])cc2)cc1
InChI:   InChI=1/C11H6BrClN2O4/c12-6-1-2-8(7(13)5-6)14-11(16)9-3-4-10(19-9)15(17)18/h1-5H,(H,14,16)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=71.083 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 345.536 g/mol  logS: -6.03261  SlogP: 3.856  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0109335  Sterimol/B1: 2.097  Sterimol/B2: 2.92567  Sterimol/B3: 3.08964
  Sterimol/B4: 6.04114  Sterimol/L: 16.4753 
 
 Surface and Volume Properties
  Accessible surface: 488.026  Positive charged surface: 142.767  Negative charged surface: 345.259  Volume: 238.875
  Hydrophobic surface: 342.72  Hydrophilic surface: 145.306
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.