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NCID-ZINC04974462

 MMsINC code: MMs02422480
Type: Tautomer
Formula: C6H7N7S
SMILES:   S=C(NNc1ncnc2[nH]cnc12)N
InChI:   InChI=1/C6H7N7S/c7-6(14)13-12-5-3-4(9-1-8-3)10-2-11-5/h1-2H,(H3,7,13,14)(H2,8,9,10,11,12)

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Potential Energy
Epot(MMFF94)=32.5348 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 209.237 g/mol  logS: -2.48329  SlogP: -0.487  Reactive groups: 0
 
 Topological Properties
  Globularity: 8.85179e-08  Sterimol/B1: 2.33158  Sterimol/B2: 2.33442  Sterimol/B3: 2.45155
  Sterimol/B4: 6.7698  Sterimol/L: 12.991 
 
 Surface and Volume Properties
  Accessible surface: 389.034  Positive charged surface: 257.489  Negative charged surface: 131.546  Volume: 172.875
  Hydrophobic surface: 100.185  Hydrophilic surface: 288.849
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  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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Parent related molecule:


MMs02422479
NCID-ZINC04974462