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PUBCHEM-ZINC05425269

 MMsINC code: MMs03266435
Type: Neutral
Formula: C8H3Br2F3N2
SMILES:   Brc1cc(Br)cc2[nH]c(nc12)C(F)(F)F
InChI:   InChI=1/C8H3Br2F3N2/c9-3-1-4(10)6-5(2-3)14-7(15-6)8(11,12)13/h1-2H,(H,14,15)

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Potential Energy
Epot(MMFF94)=39.078 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: 0.0225128  Sterimol/B1: 2.43043  Sterimol/B2: 2.56451  Sterimol/B3: 2.76778
  Sterimol/B4: 6.84369  Sterimol/L: 11.7695 
 
 Surface and Volume Properties
  Accessible surface: 417.091  Positive charged surface: 81.9985  Negative charged surface: 335.093  Volume: 197
  Hydrophobic surface: 268.12  Hydrophilic surface: 148.971
 
 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.