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ASINEX-ZINC00529730

 MMsINC code: MMs00138201
Type: Neutral
Formula: C13H9F3N4S
SMILES:   s1c2c(nc1Nc1nc(cc(n1)C)C(F)(F)F)cccc2
InChI:   InChI=1/C13H9F3N4S/c1-7-6-10(13(14,15)16)19-11(17-7)20-12-18-8-4-2-3-5-9(8)21-12/h2-6H,1H3,(H,17,18,19,20)

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Potential Energy
Epot(MMFF94)=45.1133 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 310.303 g/mol  logS: -5.31951  SlogP: 4.46862  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00943801  Sterimol/B1: 1.969  Sterimol/B2: 2.51207  Sterimol/B3: 2.81563
  Sterimol/B4: 6.87181  Sterimol/L: 15.5956 
 
 Surface and Volume Properties
  Accessible surface: 494.999  Positive charged surface: 234.083  Negative charged surface: 260.916  Volume: 245.625
  Hydrophobic surface: 302.558  Hydrophilic surface: 192.441
 
 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.