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PUBCHEM-ZINC05450560

 MMsINC code: MMs03273087
Type: Neutral
Formula: C17H12BrFN2O3
SMILES:   Brc1cc(\C=C/2\NC(=O)N(Cc3ccccc3F)C\2=O)c(O)cc1
InChI:   InChI=1/C17H12BrFN2O3/c18-12-5-6-15(22)11(7-12)8-14-16(23)21(17(24)20-14)9-10-3-1-2-4-13(10)19/h1-8,22H,9H2,(H,20,24)/b14-8-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=53.7339 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 391.196 g/mol  logS: -5.16508  SlogP: 3.6531  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0845974  Sterimol/B1: 3.06304  Sterimol/B2: 3.36223  Sterimol/B3: 4.46234
  Sterimol/B4: 6.83249  Sterimol/L: 15.4371 
 
 Surface and Volume Properties
  Accessible surface: 569.235  Positive charged surface: 263.448  Negative charged surface: 305.787  Volume: 306.25
  Hydrophobic surface: 432.754  Hydrophilic surface: 136.481
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.