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CHEMBRIDGE-ZINC03897748

 MMsINC code: MMs00756913
Type: Neutral
Formula: C11H6BrClN2O4
SMILES:   Brc1oc(cc1)C(=O)Nc1ccc([N+](=O)[O-])cc1Cl
InChI:   InChI=1/C11H6BrClN2O4/c12-10-4-3-9(19-10)11(16)14-8-2-1-6(15(17)18)5-7(8)13/h1-5H,(H,14,16)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=62.831 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: 0.00879771  Sterimol/B1: 2.48613  Sterimol/B2: 2.63063  Sterimol/B3: 2.78924
  Sterimol/B4: 6.19926  Sterimol/L: 15.8312 
 
 Surface and Volume Properties
  Accessible surface: 492.553  Positive charged surface: 142.662  Negative charged surface: 349.89  Volume: 241.125
  Hydrophobic surface: 365.449  Hydrophilic surface: 127.104
 
 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.