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ASINEX-ZINC00217417

MMsINC code: MMs00093694

Type: Neutral
Formula: C18H11N5S
SMILES:   s1c2c(nc1Nc1nc(-c3ccccc3)c(cn1)C#N)cccc2
InChI:   InChI=1/C18H11N5S/c19-10-13-11-20-17(22-16(13)12-6-2-1-3-7-12)23-18-21-14-8-4-5-9-15(14)24-18/h1-9,11H,(H,20,21,22,23)

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Potential Energy
Epot(MMFF94)=58.2685 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 329.387 g/mol  logS: -6.54276  SlogP: 4.36858  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0084221  Sterimol/B1: 2.63233  Sterimol/B2: 2.73848  Sterimol/B3: 3.23475
  Sterimol/B4: 6.40619  Sterimol/L: 18.2377 
 
 Surface and Volume Properties
  Accessible surface: 557.371  Positive charged surface: 307.071  Negative charged surface: 246.437  Volume: 300.875
  Hydrophobic surface: 411.332  Hydrophilic surface: 146.039
 
 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.