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PUBCHEM-ZINC02017536

 MMsINC code: MMs02853322
Type: Neutral
Formula: C8H2BrClF4N2
SMILES:   Brc1c2nc([nH]c2cc(F)c1Cl)C(F)(F)F
InChI:   InChI=1/C8H2BrClF4N2/c9-4-5(10)2(11)1-3-6(4)16-7(15-3)8(12,13)14/h1H,(H,15,16)

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Potential Energy
Epot(MMFF94)=43.6276 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 317.467 g/mol  logS: -4.81261  SlogP: 4.4482  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0223615  Sterimol/B1: 2.42795  Sterimol/B2: 2.56439  Sterimol/B3: 2.77107
  Sterimol/B4: 6.83817  Sterimol/L: 11.6239 
 
 Surface and Volume Properties
  Accessible surface: 398.497  Positive charged surface: 87.5162  Negative charged surface: 310.981  Volume: 189
  Hydrophobic surface: 249.192  Hydrophilic surface: 149.305
 
 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.