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ENAMINE-ZINC05020126

 MMsINC code: MMs01576214
Type: Neutral
Formula: C15H12BrF3N2
SMILES:   Brc1cc(ccc1)/C(=N\Nc1ccccc1C(F)(F)F)/C
InChI:   InChI=1/C15H12BrF3N2/c1-10(11-5-4-6-12(16)9-11)20-21-14-8-3-2-7-13(14)15(17,18)19/h2-9,21H,1H3/b20-10+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=84.1076 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 357.173 g/mol  logS: -5.46001  SlogP: 5.6155  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0100241  Sterimol/B1: 1.969  Sterimol/B2: 2.63037  Sterimol/B3: 2.64691
  Sterimol/B4: 7.12106  Sterimol/L: 15.8001 
 
 Surface and Volume Properties
  Accessible surface: 527.491  Positive charged surface: 186.52  Negative charged surface: 340.971  Volume: 281.875
  Hydrophobic surface: 422.379  Hydrophilic surface: 105.112
 
 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.