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CHEMBRIDGE-ZINC01163883

MMsINC code: MMs00676933

Type: Neutral
Formula: C13H7BrCl3NO
SMILES:   Brc1cc(NC(=O)c2ccc(Cl)cc2Cl)ccc1Cl
InChI:   InChI=1/C13H7BrCl3NO/c14-10-6-8(2-4-11(10)16)18-13(19)9-3-1-7(15)5-12(9)17/h1-6H,(H,18,19)

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=69.6421 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 379.468 g/mol  logS: -6.64813  SlogP: 5.6616  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0185482  Sterimol/B1: 2.10725  Sterimol/B2: 3.5406  Sterimol/B3: 3.85098
  Sterimol/B4: 5.42725  Sterimol/L: 16.6341 
 
 Surface and Volume Properties
  Accessible surface: 513.911  Positive charged surface: 142.523  Negative charged surface: 371.389  Volume: 270.75
  Hydrophobic surface: 486.404  Hydrophilic surface: 27.507
 
 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: 1  Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.