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IBS-ZINC06759399

 MMsINC code: MMs01969633
Type: Tautomer
Formula: C16H21N5S
SMILES:   s1c2c(ncnc2NCCCN(C)C)c2c1nc(cc2C)C
InChI:   InChI=1/C16H21N5S/c1-10-8-11(2)20-16-12(10)13-14(22-16)15(19-9-18-13)17-6-5-7-21(3)4/h8-9H,5-7H2,1-4H3,(H,17,18,19)

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Potential Energy
Epot(MMFF94)=48.6948 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 315.445 g/mol  logS: -4.1047  SlogP: 3.21994  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0160964  Sterimol/B1: 3.02645  Sterimol/B2: 3.15443  Sterimol/B3: 3.25635
  Sterimol/B4: 7.0819  Sterimol/L: 18.7487 
 
 Surface and Volume Properties
  Accessible surface: 592.87  Positive charged surface: 453.15  Negative charged surface: 134.159  Volume: 309.625
  Hydrophobic surface: 493.089  Hydrophilic surface: 99.781
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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:


MMs01969632
IBS-ZINC06759399