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PUBCHEM-ZINC05561615

 MMsINC code: MMs03307526
Type: Neutral
Formula: C14H23N5S
SMILES:   Sc1ncnc2n(cnc12)C(CCCN(CC)CC)C
InChI:   InChI=1/C14H23N5S/c1-4-18(5-2)8-6-7-11(3)19-10-17-12-13(19)15-9-16-14(12)20/h9-11H,4-8H2,1-3H3,(H,15,16,20)/t11-/m1/s1

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Potential Energy
Epot(MMFF94)=47.4109 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 293.439 g/mol  logS: -3.97825  SlogP: 2.8935  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0826598  Sterimol/B1: 2.72759  Sterimol/B2: 4.13766  Sterimol/B3: 4.20431
  Sterimol/B4: 6.13956  Sterimol/L: 16.7795 
 
 Surface and Volume Properties
  Accessible surface: 571.763  Positive charged surface: 408.812  Negative charged surface: 162.952  Volume: 296.25
  Hydrophobic surface: 363.193  Hydrophilic surface: 208.57
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs03307527
PUBCHEM-ZINC05561615