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PUBCHEM-ZINC06045190

 MMsINC code: MMs03511679
Type: Neutral
Formula: C15H8BrF3N2O
SMILES:   BrC=1C=CC2=NC(=O)C(Nc3cc(ccc3)C(F)(F)F)=C2C=1
InChI:   InChI=1/C15H8BrF3N2O/c16-9-4-5-12-11(7-9)13(14(22)21-12)20-10-3-1-2-8(6-10)15(17,18)19/h1-7H,(H,20,21,22)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=102.9 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 369.14 g/mol  logS: -6.10068  SlogP: 4.6216  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0714343  Sterimol/B1: 2.31554  Sterimol/B2: 2.68662  Sterimol/B3: 4.65714
  Sterimol/B4: 6.77053  Sterimol/L: 14.84 
 
 Surface and Volume Properties
  Accessible surface: 517.977  Positive charged surface: 168.696  Negative charged surface: 349.281  Volume: 267.875
  Hydrophobic surface: 325.897  Hydrophilic surface: 192.08
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.