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NCID-ZINC05758658

 MMsINC code: MMs02494888
Type: Neutral
Formula: C6H9N8S+
SMILES:   S=C(NNc1nc(nc2[nH+]c[nH]c12)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)/p+1

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Potential Energy
Epot(MMFF94)=-17.508 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 225.26 g/mol  logS: -2.78152  SlogP: -1.4857  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0428728  Sterimol/B1: 2.40539  Sterimol/B2: 2.61827  Sterimol/B3: 2.73856
  Sterimol/B4: 7.44418  Sterimol/L: 12.7886 
 
 Surface and Volume Properties
  Accessible surface: 416.586  Positive charged surface: 292.664  Negative charged surface: 123.923  Volume: 186.625
  Hydrophobic surface: 22.4255  Hydrophilic surface: 394.1605
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 4
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs02494889
NCID-ZINC05758658