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PUBCHEM-ZINC00707811

 MMsINC code: MMs02731808
Type: Neutral
Formula: C7H4Br3NO
SMILES:   Brc1cc(Br)cc(Br)c1NC=O
InChI:   InChI=1/C7H4Br3NO/c8-4-1-5(9)7(11-3-12)6(10)2-4/h1-3H,(H,11,12)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=45.682 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 357.827 g/mol  logS: -4.75442  SlogP: 3.5424  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0838218  Sterimol/B1: 2.714  Sterimol/B2: 3.42286  Sterimol/B3: 3.8244
  Sterimol/B4: 6.1905  Sterimol/L: 11.5486 
 
 Surface and Volume Properties
  Accessible surface: 401.305  Positive charged surface: 98.6092  Negative charged surface: 302.696  Volume: 201.75
  Hydrophobic surface: 337.844  Hydrophilic surface: 63.461
 
 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.