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ASINEX-ZINC00241735

 MMsINC code: MMs00097405
Type: Neutral
Formula: C12H15N3OS
SMILES:   s1c2cc(ccc2nc1N)C(=O)NC(CC)C
InChI:   InChI=1/C12H15N3OS/c1-3-7(2)14-11(16)8-4-5-9-10(6-8)17-12(13)15-9/h4-7H,3H2,1-2H3,(H2,13,15)(H,14,16)/t7-/m1/s1

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Potential Energy
Epot(MMFF94)=23.2854 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 249.338 g/mol  logS: -3.39493  SlogP: 2.4068  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0563276  Sterimol/B1: 2.33632  Sterimol/B2: 2.44079  Sterimol/B3: 4.58666
  Sterimol/B4: 5.54106  Sterimol/L: 15.3409 
 
 Surface and Volume Properties
  Accessible surface: 478.24  Positive charged surface: 289.934  Negative charged surface: 188.306  Volume: 237.625
  Hydrophobic surface: 297.851  Hydrophilic surface: 180.389
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.