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NCID-ZINC05758658

 MMsINC code: MMs02494889
Type: Tautomer
Formula: C6H8N8S
SMILES:   S=C(NNc1nc(nc2[nH]cnc12)N)N
InChI:   InChI=1/C6H8N8S/c7-5-11-3-2(9-1-10-3)4(12-5)13-14-6(8)15/h1H,(H3,8,14,15)(H4,7,9,10,11,12,13)

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Potential Energy
Epot(MMFF94)=6.99508 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 224.252 g/mol  logS: -2.80591  SlogP: -0.9048  Reactive groups: 0
 
 Topological Properties
  Globularity: 9.80874e-08  Sterimol/B1: 2.33205  Sterimol/B2: 2.33395  Sterimol/B3: 2.51319
  Sterimol/B4: 7.68334  Sterimol/L: 12.6482 
 
 Surface and Volume Properties
  Accessible surface: 412.553  Positive charged surface: 274.106  Negative charged surface: 138.447  Volume: 183.625
  Hydrophobic surface: 77.2288  Hydrophilic surface: 335.3242
 
 Pharmacophoric Properties
  Hydrogen bond donors: 7  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:


MMs02494888
NCID-ZINC05758658