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ASINEX-ZINC04892343

 MMsINC code: MMs00396327
Type: Neutral
Formula: C18H18N4OS
SMILES:   s1c2c(nc1N\N=C/c1ccc(N3CCOCC3)cc1)cccc2
InChI:   InChI=1/C18H18N4OS/c1-2-4-17-16(3-1)20-18(24-17)21-19-13-14-5-7-15(8-6-14)22-9-11-23-12-10-22/h1-8,13H,9-12H2,(H,20,21)/b19-13-

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Potential Energy
Epot(MMFF94)=177.818 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 338.435 g/mol  logS: -4.51265  SlogP: 3.5789  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0260028  Sterimol/B1: 2.53024  Sterimol/B2: 2.57195  Sterimol/B3: 3.81361
  Sterimol/B4: 7.64146  Sterimol/L: 18.7627 
 
 Surface and Volume Properties
  Accessible surface: 590.124  Positive charged surface: 383.844  Negative charged surface: 206.279  Volume: 317.625
  Hydrophobic surface: 487.533  Hydrophilic surface: 102.591
 
 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.