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ASINEX-ZINC00613497

 MMsINC code: MMs00140929
Type: Neutral
Formula: C13H9FN4S
SMILES:   s1cc(nc1Nc1ncccn1)-c1ccc(F)cc1
InChI:   InChI=1/C13H9FN4S/c14-10-4-2-9(3-5-10)11-8-19-13(17-11)18-12-15-6-1-7-16-12/h1-8H,(H,15,16,17,18)

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Potential Energy
Epot(MMFF94)=30.7083 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 272.307 g/mol  logS: -4.67133  SlogP: 3.4828  Reactive groups: 0
 
 Topological Properties
  Globularity: 3.27594e-07  Sterimol/B1: 2.17724  Sterimol/B2: 2.19276  Sterimol/B3: 3.67014
  Sterimol/B4: 4.30914  Sterimol/L: 16.5171 
 
 Surface and Volume Properties
  Accessible surface: 473.278  Positive charged surface: 274.928  Negative charged surface: 198.35  Volume: 238.5
  Hydrophobic surface: 400.777  Hydrophilic surface: 72.501
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.