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PUBCHEM-ZINC02003552

 MMsINC code: MMs02844940
Type: Neutral
Formula: C8H2Br2ClF3N2
SMILES:   Brc1c2nc([nH]c2cc(Br)c1Cl)C(F)(F)F
InChI:   InChI=1/C8H2Br2ClF3N2/c9-2-1-3-6(4(10)5(2)11)16-7(15-3)8(12,13)14/h1H,(H,15,16)

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Potential Energy
Epot(MMFF94)=47.5173 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 378.373 g/mol  logS: -5.60802  SlogP: 5.0716  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0216584  Sterimol/B1: 2.42707  Sterimol/B2: 2.56467  Sterimol/B3: 2.77098
  Sterimol/B4: 6.8424  Sterimol/L: 11.7483 
 
 Surface and Volume Properties
  Accessible surface: 428.631  Positive charged surface: 76.5713  Negative charged surface: 352.06  Volume: 210.125
  Hydrophobic surface: 279.614  Hydrophilic surface: 149.017
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.