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ASINEX-ZINC04512135

 MMsINC code: MMs00346636
Type: Tautomer
Formula: C11H18N4
SMILES:   n1c(cc(nc1N1CCC(N)CC1)C)C
InChI:   InChI=1/C11H18N4/c1-8-7-9(2)14-11(13-8)15-5-3-10(12)4-6-15/h7,10H,3-6,12H2,1-2H3

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Potential Energy
Epot(MMFF94)=36.0741 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 206.293 g/mol  logS: -1.68741  SlogP: 1.02094  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0557442  Sterimol/B1: 2.26483  Sterimol/B2: 2.73611  Sterimol/B3: 3.44642
  Sterimol/B4: 7.2945  Sterimol/L: 12.7951 
 
 Surface and Volume Properties
  Accessible surface: 443.364  Positive charged surface: 344.683  Negative charged surface: 98.6812  Volume: 214.5
  Hydrophobic surface: 356.513  Hydrophilic surface: 86.851
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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:


MMs00346635
ASINEX-ZINC04512135