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ASINEX-ZINC00075578

 MMsINC code: MMs00069997
Type: Tautomer
Formula: C13H21N5
SMILES:   n1c(cc(nc1NC(=N)N1CCCCCC1)C)C
InChI:   InChI=1/C13H21N5/c1-10-9-11(2)16-13(15-10)17-12(14)18-7-5-3-4-6-8-18/h9H,3-8H2,1-2H3,(H2,14,15,16,17)

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Potential Energy
Epot(MMFF94)=13.4358 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 247.346 g/mol  logS: -2.61026  SlogP: 2.31611  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0580277  Sterimol/B1: 2.87146  Sterimol/B2: 3.83198  Sterimol/B3: 4.42906
  Sterimol/B4: 4.8909  Sterimol/L: 13.8158 
 
 Surface and Volume Properties
  Accessible surface: 490.572  Positive charged surface: 374.865  Negative charged surface: 115.707  Volume: 253.625
  Hydrophobic surface: 411.24  Hydrophilic surface: 79.332
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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:


MMs00069996
ASINEX-ZINC00075578