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IBS-ZINC03883004

 MMsINC code: MMs01872054
Type: Neutral
Formula: C7H3BrF3N3
SMILES:   Brc1cc2[nH]c(nc2nc1)C(F)(F)F
InChI:   InChI=1/C7H3BrF3N3/c8-3-1-4-5(12-2-3)14-6(13-4)7(9,10)11/h1-2H,(H,12,13,14)

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Potential Energy
Epot(MMFF94)=40.4435 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 266.02 g/mol  logS: -3.76226  SlogP: 3.0507  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0232465  Sterimol/B1: 2.4299  Sterimol/B2: 2.5616  Sterimol/B3: 2.76947
  Sterimol/B4: 4.61551  Sterimol/L: 11.8737 
 
 Surface and Volume Properties
  Accessible surface: 368.866  Positive charged surface: 115.045  Negative charged surface: 253.821  Volume: 163.125
  Hydrophobic surface: 190.28  Hydrophilic surface: 178.586
 
 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


MMs01872055
IBS-ZINC03883004