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PUBCHEM-ZINC00692270

 MMsINC code: MMs02729231
Type: Neutral
Formula: C13H7Br2NO2
SMILES:   Brc1cc(Br)cc2c1o[n+]([O-])c2-c1ccccc1
InChI:   InChI=1/C13H7Br2NO2/c14-9-6-10-12(8-4-2-1-3-5-8)16(17)18-13(10)11(15)7-9/h1-7H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=63.9526 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 369.012 g/mol  logS: -6.78716  SlogP: 4.2582  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0442029  Sterimol/B1: 2.88046  Sterimol/B2: 2.90021  Sterimol/B3: 4.85037
  Sterimol/B4: 5.68874  Sterimol/L: 13.6086 
 
 Surface and Volume Properties
  Accessible surface: 484.93  Positive charged surface: 133.294  Negative charged surface: 347.073  Volume: 252.75
  Hydrophobic surface: 429.005  Hydrophilic surface: 55.925
 
 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.