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ASINEX-ZINC00279769

 MMsINC code: MMs00106916
Type: Neutral
Formula: C15H21N3S
SMILES:   s1c2CCC(Cc2c2c1ncnc2N(CC)CC)C
InChI:   InChI=1/C15H21N3S/c1-4-18(5-2)14-13-11-8-10(3)6-7-12(11)19-15(13)17-9-16-14/h9-10H,4-8H2,1-3H3/t10-/m0/s1

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Potential Energy
Epot(MMFF94)=79.3949 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 275.42 g/mol  logS: -5.04979  SlogP: 3.66224  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.227701  Sterimol/B1: 2.33014  Sterimol/B2: 4.10977  Sterimol/B3: 6.14759
  Sterimol/B4: 6.17765  Sterimol/L: 11.2343 
 
 Surface and Volume Properties
  Accessible surface: 491.179  Positive charged surface: 344.926  Negative charged surface: 144.845  Volume: 276.25
  Hydrophobic surface: 356.077  Hydrophilic surface: 135.102
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.