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IBS-ZINC00497623

 MMsINC code: MMs01740267
Type: Neutral
Formula: C9H16N3S+
SMILES:   s1cc(nc1N)C[N+]1(CCCC1)C
InChI:   InChI=1/C9H16N3S/c1-12(4-2-3-5-12)6-8-7-13-9(10)11-8/h7H,2-6H2,1H3,(H2,10,11)/q+1

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Potential Energy
Epot(MMFF94)=36.9033 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 198.314 g/mol  logS: -1.0235  SlogP: 1.7321  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.14337  Sterimol/B1: 2.26601  Sterimol/B2: 2.92537  Sterimol/B3: 4.5234
  Sterimol/B4: 5.28263  Sterimol/L: 11.7773 
 
 Surface and Volume Properties
  Accessible surface: 390.908  Positive charged surface: 292.446  Negative charged surface: 98.4617  Volume: 196.25
  Hydrophobic surface: 274.837  Hydrophilic surface: 116.071
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  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.