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ASINEX-ZINC06677959

 MMsINC code: MMs00442343
Type: Neutral
Formula: C11H15N3OS
SMILES:   s1cc(nc1N)-c1cc(n(CCO)c1C)C
InChI:   InChI=1/C11H15N3OS/c1-7-5-9(8(2)14(7)3-4-15)10-6-16-11(12)13-10/h5-6,15H,3-4H2,1-2H3,(H2,12,13)

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Potential Energy
Epot(MMFF94)=21.6872 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 237.327 g/mol  logS: -1.73378  SlogP: 2.06934  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0494807  Sterimol/B1: 2.48894  Sterimol/B2: 2.82945  Sterimol/B3: 2.9697
  Sterimol/B4: 6.21284  Sterimol/L: 13.3693 
 
 Surface and Volume Properties
  Accessible surface: 450.979  Positive charged surface: 281.556  Negative charged surface: 163.859  Volume: 225.5
  Hydrophobic surface: 298.739  Hydrophilic surface: 152.24
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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.