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PUBCHEM-ZINC05425272

 MMsINC code: MMs03266437
Type: Neutral
Formula: C8H3BrF4N2
SMILES:   Brc1cc(F)cc2[nH]c(nc12)C(F)(F)F
InChI:   InChI=1/C8H3BrF4N2/c9-4-1-3(10)2-5-6(4)15-7(14-5)8(11,12)13/h1-2H,(H,14,15)

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Potential Energy
Epot(MMFF94)=37.236 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 283.022 g/mol  logS: -4.07832  SlogP: 3.7948  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0232717  Sterimol/B1: 2.43037  Sterimol/B2: 2.56432  Sterimol/B3: 2.76793
  Sterimol/B4: 6.84237  Sterimol/L: 10.618 
 
 Surface and Volume Properties
  Accessible surface: 384.058  Positive charged surface: 98.4211  Negative charged surface: 285.637  Volume: 172.25
  Hydrophobic surface: 235.086  Hydrophilic surface: 148.972
 
 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.