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MAYBRIDGE-ZINC04299529

 MMsINC code: MMs02163303
Type: Neutral
Formula: C8H8F3N3
SMILES:   FC(F)(F)c1nc(ncc1)NCC=C
InChI:   InChI=1/C8H8F3N3/c1-2-4-12-7-13-5-3-6(14-7)8(9,10)11/h2-3,5H,1,4H2,(H,12,13,14)

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Potential Energy
Epot(MMFF94)=12.1136 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 203.167 g/mol  logS: -2.39164  SlogP: 2.4048  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0393337  Sterimol/B1: 2.48462  Sterimol/B2: 3.18217  Sterimol/B3: 3.66948
  Sterimol/B4: 4.71116  Sterimol/L: 13.1075 
 
 Surface and Volume Properties
  Accessible surface: 393.962  Positive charged surface: 205.791  Negative charged surface: 188.171  Volume: 166.75
  Hydrophobic surface: 175.828  Hydrophilic surface: 218.134
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.