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PUBCHEM-ZINC03643289

 MMsINC code: MMs03032164
Type: Neutral
Formula: C8HBr2F5N2
SMILES:   Brc1c(F)c(Br)c2nc([nH]c2c1F)C(F)(F)F
InChI:   InChI=1/C8HBr2F5N2/c9-1-3(11)2(10)5-6(4(1)12)17-7(16-5)8(13,14)15/h(H,16,17)

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Potential Energy
Epot(MMFF94)=38.1128 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 379.908 g/mol  logS: -5.46369  SlogP: 4.6964  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0221632  Sterimol/B1: 2.42963  Sterimol/B2: 2.76933  Sterimol/B3: 4.74388
  Sterimol/B4: 4.94829  Sterimol/L: 11.7703 
 
 Surface and Volume Properties
  Accessible surface: 424.778  Positive charged surface: 78.1522  Negative charged surface: 346.626  Volume: 201.375
  Hydrophobic surface: 276.153  Hydrophilic surface: 148.625
 
 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.