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PUBCHEM-ZINC06239236

 MMsINC code: MMs03630447
Type: Neutral
Formula: C14H9Br2F3N2O2
SMILES:   Brc1cc(Br)cc(\C=C\C2=NC(=O)NC(=C2)C(F)(F)F)c1OC
InChI:   InChI=1/C14H9Br2F3N2O2/c1-23-12-7(4-8(15)5-10(12)16)2-3-9-6-11(14(17,18)19)21-13(22)20-9/h2-6H,1H3,(H,20,21,22)/b3-2+

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Potential Energy
Epot(MMFF94)=69.301 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 454.04 g/mol  logS: -6.55327  SlogP: 5.2637  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0184815  Sterimol/B1: 2.23556  Sterimol/B2: 2.52735  Sterimol/B3: 3.33847
  Sterimol/B4: 8.93001  Sterimol/L: 15.788 
 
 Surface and Volume Properties
  Accessible surface: 566.802  Positive charged surface: 178.614  Negative charged surface: 388.188  Volume: 302.625
  Hydrophobic surface: 360.872  Hydrophilic surface: 205.93
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.