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IBS-ZINC02394378

 MMsINC code: MMs01849665
Type: Neutral
Formula: C19H13FN4S
SMILES:   Sc1nnc(n1\N=C\c1c2c(ccc1)cccc2)-c1ccc(F)cc1
InChI:   InChI=1/C19H13FN4S/c20-16-10-8-14(9-11-16)18-22-23-19(25)24(18)21-12-15-6-3-5-13-4-1-2-7-17(13)15/h1-12H,(H,23,25)/b21-12+

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Potential Energy
Epot(MMFF94)=132.32 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 348.405 g/mol  logS: -8.36277  SlogP: 4.4083  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.234429  Sterimol/B1: 2.53931  Sterimol/B2: 5.26924  Sterimol/B3: 7.16913
  Sterimol/B4: 7.21993  Sterimol/L: 13.7706 
 
 Surface and Volume Properties
  Accessible surface: 569.862  Positive charged surface: 253.535  Negative charged surface: 306.671  Volume: 316.5
  Hydrophobic surface: 465.949  Hydrophilic surface: 103.913
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: no related molecules available.