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ASINEX-ZINC00243658

 MMsINC code: MMs00097898
Type: Neutral
Formula: C8H15N7S
SMILES:   S=C(Nc1nc(nc(n1)NCC)NCC)N
InChI:   InChI=1/C8H15N7S/c1-3-10-6-13-7(11-4-2)15-8(14-6)12-5(9)16/h3-4H2,1-2H3,(H5,9,10,11,12,13,14,15,16)

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Potential Energy
Epot(MMFF94)=-51.0899 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 241.323 g/mol  logS: -3.68713  SlogP: 0.3907  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0195182  Sterimol/B1: 2.09625  Sterimol/B2: 2.37511  Sterimol/B3: 2.37599
  Sterimol/B4: 8.76421  Sterimol/L: 14.2854 
 
 Surface and Volume Properties
  Accessible surface: 471.731  Positive charged surface: 353.804  Negative charged surface: 117.927  Volume: 223.125
  Hydrophobic surface: 181.183  Hydrophilic surface: 290.548
 
 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.