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ASINEX-ZINC05002109

 MMsINC code: MMs00431416
Type: Neutral
Formula: C19H14FN5OS
SMILES:   s1cccc1CNc1nc(nn1C(=O)c1ccc(F)cc1)-c1cccnc1
InChI:   InChI=1/C19H14FN5OS/c20-15-7-5-13(6-8-15)18(26)25-19(22-12-16-4-2-10-27-16)23-17(24-25)14-3-1-9-21-11-14/h1-11H,12H2,(H,22,23,24)

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Potential Energy
Epot(MMFF94)=102.786 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 379.419 g/mol  logS: -5.72787  SlogP: 4.1077  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0229868  Sterimol/B1: 3.29285  Sterimol/B2: 3.61066  Sterimol/B3: 3.91477
  Sterimol/B4: 10.902  Sterimol/L: 16.0711 
 
 Surface and Volume Properties
  Accessible surface: 625.132  Positive charged surface: 335.18  Negative charged surface: 289.952  Volume: 336.625
  Hydrophobic surface: 535.617  Hydrophilic surface: 89.515
 
 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.