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PUBCHEM-ZINC05187311

 MMsINC code: MMs03221593
Type: Ionized
Formula: C10H17N8S2+
SMILES:   s1cc(nc1NC(=[NH2+])N)CSCCN\C(=N\C)\NC#N
InChI:   InChI=1/C10H16N8S2/c1-14-9(16-6-11)15-2-3-19-4-7-5-20-10(17-7)18-8(12)13/h5H,2-4H2,1H3,(H2,14,15,16)(H4,12,13,17,18)/p+1

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Potential Energy
Epot(MMFF94)=-90.6462 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 313.434 g/mol  logS: -2.84217  SlogP: -1.22552  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.043703  Sterimol/B1: 2.49929  Sterimol/B2: 3.97774  Sterimol/B3: 4.1276
  Sterimol/B4: 6.87556  Sterimol/L: 18.7285 
 
 Surface and Volume Properties
  Accessible surface: 586.73  Positive charged surface: 411.333  Negative charged surface: 175.397  Volume: 283
  Hydrophobic surface: 252.596  Hydrophilic surface: 334.134
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 3
  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:


MMs03221592
PUBCHEM-ZINC05187311