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IBS-ZINC00108621

 MMsINC code: MMs01730077
Type: Neutral
Formula: C8H8N4OS
SMILES:   S(CC(=O)C)c1ncnc2[nH]cnc12
InChI:   InChI=1/C8H8N4OS/c1-5(13)2-14-8-6-7(10-3-9-6)11-4-12-8/h3-4H,2H2,1H3,(H,9,10,11,12)

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Potential Energy
Epot(MMFF94)=34.788 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 208.245 g/mol  logS: -3.14331  SlogP: 1.034  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0130027  Sterimol/B1: 2.37506  Sterimol/B2: 2.37507  Sterimol/B3: 3.70703
  Sterimol/B4: 4.7985  Sterimol/L: 13.3751 
 
 Surface and Volume Properties
  Accessible surface: 391.613  Positive charged surface: 272.849  Negative charged surface: 118.764  Volume: 179.625
  Hydrophobic surface: 211.543  Hydrophilic surface: 180.07
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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.