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PUBCHEM-ZINC00822464

 MMsINC code: MMs02738832
Type: Neutral
Formula: C8H3Br2F3N2
SMILES:   Brc1c2nc([nH]c2c(Br)cc1)C(F)(F)F
InChI:   InChI=1/C8H3Br2F3N2/c9-3-1-2-4(10)6-5(3)14-7(15-6)8(11,12)13/h1-2H,(H,14,15)

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Potential Energy
Epot(MMFF94)=39.0459 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 343.928 g/mol  logS: -4.87373  SlogP: 4.4182  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0236615  Sterimol/B1: 2.43041  Sterimol/B2: 2.76871  Sterimol/B3: 4.73171
  Sterimol/B4: 6.16662  Sterimol/L: 10.4258 
 
 Surface and Volume Properties
  Accessible surface: 416.47  Positive charged surface: 86.5206  Negative charged surface: 329.95  Volume: 196.625
  Hydrophobic surface: 273.939  Hydrophilic surface: 142.531
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.