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ASINEX-ZINC00127028

 MMsINC code: MMs00079381
Type: Neutral
Formula: C8H5BrF3N3
SMILES:   Brc1cc2[nH]c(nc2nc1C)C(F)(F)F
InChI:   InChI=1/C8H5BrF3N3/c1-3-4(9)2-5-6(13-3)15-7(14-5)8(10,11)12/h2H,1H3,(H,13,14,15)

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Potential Energy
Epot(MMFF94)=47.598 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 280.047 g/mol  logS: -4.07565  SlogP: 3.35912  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0256042  Sterimol/B1: 2.44565  Sterimol/B2: 2.51212  Sterimol/B3: 2.7706
  Sterimol/B4: 5.26037  Sterimol/L: 11.6257 
 
 Surface and Volume Properties
  Accessible surface: 396.687  Positive charged surface: 132.715  Negative charged surface: 263.971  Volume: 180.75
  Hydrophobic surface: 218.65  Hydrophilic surface: 178.037
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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


MMs00079382
ASINEX-ZINC00127028