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ASINEX-ZINC00924229

 MMsINC code: MMs00222745
Type: Neutral
Formula: C17H14F3N5O
SMILES:   FC(F)(F)c1ccccc1NC(=O)Cn1nc(nn1)-c1ccc(cc1)C
InChI:   InChI=1/C17H14F3N5O/c1-11-6-8-12(9-7-11)16-22-24-25(23-16)10-15(26)21-14-5-3-2-4-13(14)17(18,19)20/h2-9H,10H2,1H3,(H,21,26)

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Potential Energy
Epot(MMFF94)=90.6669 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 361.327 g/mol  logS: -5.44203  SlogP: 3.88392  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0731592  Sterimol/B1: 2.79947  Sterimol/B2: 3.97298  Sterimol/B3: 4.82025
  Sterimol/B4: 5.54327  Sterimol/L: 18.0253 
 
 Surface and Volume Properties
  Accessible surface: 601.191  Positive charged surface: 276.834  Negative charged surface: 324.357  Volume: 307.875
  Hydrophobic surface: 413.611  Hydrophilic surface: 187.58
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.