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IBS-ZINC00532892

 MMsINC code: MMs01748404
Type: Neutral
Formula: C16H13FN4OS
SMILES:   Sc1nnc(n1\N=C\c1cc(OC)ccc1)-c1ccc(F)cc1
InChI:   InChI=1/C16H13FN4OS/c1-22-14-4-2-3-11(9-14)10-18-21-15(19-20-16(21)23)12-5-7-13(17)8-6-12/h2-10H,1H3,(H,20,23)/b18-10+

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Potential Energy
Epot(MMFF94)=107.315 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 328.371 g/mol  logS: -6.53527  SlogP: 3.2637  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0762769  Sterimol/B1: 2.45018  Sterimol/B2: 5.08372  Sterimol/B3: 5.29688
  Sterimol/B4: 7.64639  Sterimol/L: 15.0779 
 
 Surface and Volume Properties
  Accessible surface: 562.377  Positive charged surface: 290.981  Negative charged surface: 271.396  Volume: 294.375
  Hydrophobic surface: 438.789  Hydrophilic surface: 123.588
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.