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ASINEX-ZINC00179250

 MMsINC code: MMs00085800
Type: Neutral
Formula: C11H13N3OS
SMILES:   S(Cc1ccc(OC)cc1)c1[nH]nc(n1)C
InChI:   InChI=1/C11H13N3OS/c1-8-12-11(14-13-8)16-7-9-3-5-10(15-2)6-4-9/h3-6H,7H2,1-2H3,(H,12,13,14)

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Potential Energy
Epot(MMFF94)=45.6748 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 235.311 g/mol  logS: -3.41709  SlogP: 2.68042  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0598428  Sterimol/B1: 2.33099  Sterimol/B2: 3.06136  Sterimol/B3: 4.35837
  Sterimol/B4: 5.41775  Sterimol/L: 16.4875 
 
 Surface and Volume Properties
  Accessible surface: 470.354  Positive charged surface: 307.592  Negative charged surface: 162.762  Volume: 222.125
  Hydrophobic surface: 331.341  Hydrophilic surface: 139.013
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.