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CHEMBRIDGE-ZINC04850803

 MMsINC code: MMs00802971
Type: Neutral
Formula: C10H19N5S
SMILES:   S(C)c1nc(nc(n1)NCC(C)C)N(C)C
InChI:   InChI=1/C10H19N5S/c1-7(2)6-11-8-12-9(15(3)4)14-10(13-8)16-5/h7H,6H2,1-5H3,(H,11,12,13,14)

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Potential Energy
Epot(MMFF94)=-50.5073 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 241.363 g/mol  logS: -3.73144  SlogP: 1.7274  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0429314  Sterimol/B1: 2.36759  Sterimol/B2: 3.73052  Sterimol/B3: 3.96092
  Sterimol/B4: 6.78324  Sterimol/L: 14.2383 
 
 Surface and Volume Properties
  Accessible surface: 497.981  Positive charged surface: 380.364  Negative charged surface: 117.616  Volume: 243.875
  Hydrophobic surface: 351.481  Hydrophilic surface: 146.5
 
 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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Ions/Tautomers related molecules: no related molecules available.