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MAYBRIDGE-ZINC00126196

 MMsINC code: MMs02136351
Type: Neutral
Formula: C11H16N6S
SMILES:   S=C(NC)NNc1nc2n(nc(c2c(c1)C)C)C
InChI:   InChI=1/C11H16N6S/c1-6-5-8(14-15-11(18)12-3)13-10-9(6)7(2)16-17(10)4/h5H,1-4H3,(H,13,14)(H2,12,15,18)

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Potential Energy
Epot(MMFF94)=67.6385 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 264.357 g/mol  logS: -3.41477  SlogP: 1.36514  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0142235  Sterimol/B1: 2.30665  Sterimol/B2: 2.50796  Sterimol/B3: 2.51416
  Sterimol/B4: 8.23442  Sterimol/L: 15.1921 
 
 Surface and Volume Properties
  Accessible surface: 506.848  Positive charged surface: 340.958  Negative charged surface: 159.833  Volume: 251.375
  Hydrophobic surface: 357.317  Hydrophilic surface: 149.531
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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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Ions/Tautomers related molecules: no related molecules available.