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NCID-ZINC04429289

 MMsINC code: MMs02387317
Type: Neutral
Formula: C7H8N4OS
SMILES:   S(CCO)c1ncnc2[nH]cnc12
InChI:   InChI=1/C7H8N4OS/c12-1-2-13-7-5-6(9-3-8-5)10-4-11-7/h3-4,12H,1-2H2,(H,8,9,10,11)

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Potential Energy
Epot(MMFF94)=32.2108 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 196.234 g/mol  logS: -2.60206  SlogP: 0.4373  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0153347  Sterimol/B1: 2.30986  Sterimol/B2: 2.37344  Sterimol/B3: 2.37787
  Sterimol/B4: 6.29939  Sterimol/L: 13.0669 
 
 Surface and Volume Properties
  Accessible surface: 377.029  Positive charged surface: 290.97  Negative charged surface: 86.0595  Volume: 166.75
  Hydrophobic surface: 181.635  Hydrophilic surface: 195.394
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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.