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ENAMINE-ZINC03307208

 MMsINC code: MMs01361870
Type: Neutral
Formula: C17H15N5OS
SMILES:   s1c2n(nc(c2cc1C(=O)Nc1[nH]nc(c1)C)C)-c1ccccc1
InChI:   InChI=1/C17H15N5OS/c1-10-8-15(20-19-10)18-16(23)14-9-13-11(2)21-22(17(13)24-14)12-6-4-3-5-7-12/h3-9H,1-2H3,(H2,18,19,20,23)

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Potential Energy
Epot(MMFF94)=108.484 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 337.407 g/mol  logS: -5.30071  SlogP: 3.67924  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0131537  Sterimol/B1: 2.69639  Sterimol/B2: 2.84234  Sterimol/B3: 5.10808
  Sterimol/B4: 6.15763  Sterimol/L: 18.4056 
 
 Surface and Volume Properties
  Accessible surface: 592.907  Positive charged surface: 305.041  Negative charged surface: 281.708  Volume: 309.375
  Hydrophobic surface: 479.719  Hydrophilic surface: 113.188
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.