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ASINEX-ZINC04111116

 MMsINC code: MMs00304186
Type: Neutral
Formula: C12H15N3OS
SMILES:   s1c2CCCc2c2c1ncnc2NCC(O)C
InChI:   InChI=1/C12H15N3OS/c1-7(16)5-13-11-10-8-3-2-4-9(8)17-12(10)15-6-14-11/h6-7,16H,2-5H2,1H3,(H,13,14,15)/t7-/m0/s1

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Potential Energy
Epot(MMFF94)=57.1239 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 249.338 g/mol  logS: -3.35865  SlogP: 1.97264  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0431265  Sterimol/B1: 2.71138  Sterimol/B2: 3.16524  Sterimol/B3: 3.69831
  Sterimol/B4: 6.95791  Sterimol/L: 13.0564 
 
 Surface and Volume Properties
  Accessible surface: 468.783  Positive charged surface: 330.975  Negative charged surface: 131.584  Volume: 233.625
  Hydrophobic surface: 320.624  Hydrophilic surface: 148.159
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.