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ASINEX-ZINC04713118

 MMsINC code: MMs00362566
Type: Neutral
Formula: C18H13F3N4O
SMILES:   FC(F)(F)c1nc(nc(N\N=C\c2ccccc2O)c1)-c1ccccc1
InChI:   InChI=1/C18H13F3N4O/c19-18(20,21)15-10-16(24-17(23-15)12-6-2-1-3-7-12)25-22-11-13-8-4-5-9-14(13)26/h1-11,26H,(H,23,24,25)/b22-11+

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Potential Energy
Epot(MMFF94)=102.839 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 358.323 g/mol  logS: -5.75421  SlogP: 4.6255  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00589138  Sterimol/B1: 2.53675  Sterimol/B2: 2.53938  Sterimol/B3: 2.73093
  Sterimol/B4: 9.69941  Sterimol/L: 15.7049 
 
 Surface and Volume Properties
  Accessible surface: 582.837  Positive charged surface: 279.62  Negative charged surface: 297.682  Volume: 308.5
  Hydrophobic surface: 386.2  Hydrophilic surface: 196.637
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.