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ENAMINE-ZINC06114556

 MMsINC code: MMs01658220
Type: Neutral
Formula: C12H15N3S
SMILES:   S1CC(=NN=C1NC)c1ccc(cc1C)C
InChI:   InChI=1/C12H15N3S/c1-8-4-5-10(9(2)6-8)11-7-16-12(13-3)15-14-11/h4-6H,7H2,1-3H3,(H,13,15)

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Potential Energy
Epot(MMFF94)=63.114 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 233.339 g/mol  logS: -4.30834  SlogP: 2.32974  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0560504  Sterimol/B1: 2.89662  Sterimol/B2: 3.36194  Sterimol/B3: 4.07127
  Sterimol/B4: 4.91637  Sterimol/L: 15.0322 
 
 Surface and Volume Properties
  Accessible surface: 456.604  Positive charged surface: 301.819  Negative charged surface: 154.785  Volume: 232.75
  Hydrophobic surface: 358.937  Hydrophilic surface: 97.667
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.