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IBS-ZINC02695381

 MMsINC code: MMs01869889
Type: Neutral
Formula: C15H19N3OS
SMILES:   s1c2CCC(Cc2c2c1ncnc2N1CCOCC1)C
InChI:   InChI=1/C15H19N3OS/c1-10-2-3-12-11(8-10)13-14(16-9-17-15(13)20-12)18-4-6-19-7-5-18/h9-10H,2-8H2,1H3/t10-/m1/s1

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Potential Energy
Epot(MMFF94)=99.2205 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 289.403 g/mol  logS: -4.68685  SlogP: 2.65264  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.141384  Sterimol/B1: 1.99923  Sterimol/B2: 3.39711  Sterimol/B3: 3.79107
  Sterimol/B4: 8.42883  Sterimol/L: 11.2919 
 
 Surface and Volume Properties
  Accessible surface: 485.337  Positive charged surface: 367.139  Negative charged surface: 114.279  Volume: 274.125
  Hydrophobic surface: 377.343  Hydrophilic surface: 107.994
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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.