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ASINEX-ZINC00258501

 MMsINC code: MMs00101228
Type: Neutral
Formula: C11H21N7S
SMILES:   S=C(Nc1nc(nc(n1)NC(C)C)NC(C)(C)C)N
InChI:   InChI=1/C11H21N7S/c1-6(2)13-8-15-9(14-7(12)19)17-10(16-8)18-11(3,4)5/h6H,1-5H3,(H5,12,13,14,15,16,17,18,19)

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Potential Energy
Epot(MMFF94)=-19.7584 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 283.404 g/mol  logS: -4.66876  SlogP: 1.5578  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0761926  Sterimol/B1: 2.39305  Sterimol/B2: 2.79942  Sterimol/B3: 4.44695
  Sterimol/B4: 8.35963  Sterimol/L: 14.3157 
 
 Surface and Volume Properties
  Accessible surface: 521.44  Positive charged surface: 371.666  Negative charged surface: 149.774  Volume: 270.25
  Hydrophobic surface: 222.645  Hydrophilic surface: 298.795
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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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Ions/Tautomers related molecules: no related molecules available.