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CHEMBRIDGE-ZINC00362857

 MMsINC code: MMs00610152
Type: Neutral
Formula: C11H6BrCl2NO2
SMILES:   Brc1oc(cc1)C(=O)Nc1cc(Cl)c(Cl)cc1
InChI:   InChI=1/C11H6BrCl2NO2/c12-10-4-3-9(17-10)11(16)15-6-1-2-7(13)8(14)5-6/h1-5H,(H,15,16)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=44.8087 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 334.984 g/mol  logS: -5.97667  SlogP: 4.6012  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0145397  Sterimol/B1: 2.28869  Sterimol/B2: 2.91763  Sterimol/B3: 2.98278
  Sterimol/B4: 6.12523  Sterimol/L: 15.5429 
 
 Surface and Volume Properties
  Accessible surface: 477.934  Positive charged surface: 145.926  Negative charged surface: 332.007  Volume: 237.375
  Hydrophobic surface: 426.386  Hydrophilic surface: 51.548
 
 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.