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MAYBRIDGE-ZINC00106936

 MMsINC code: MMs02132687
Type: Neutral
Formula: C17H16N4OS
SMILES:   s1nnc(c1)-c1ccc(OC\C(=N/Nc2ccccc2)\C)cc1
InChI:   InChI=1/C17H16N4OS/c1-13(18-19-15-5-3-2-4-6-15)11-22-16-9-7-14(8-10-16)17-12-23-21-20-17/h2-10,12,19H,11H2,1H3/b18-13+

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Potential Energy
Epot(MMFF94)=102.434 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 324.408 g/mol  logS: -4.47934  SlogP: 4.0719  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00400426  Sterimol/B1: 2.18671  Sterimol/B2: 2.37575  Sterimol/B3: 2.51215
  Sterimol/B4: 8.27809  Sterimol/L: 19.6336 
 
 Surface and Volume Properties
  Accessible surface: 583.42  Positive charged surface: 335.435  Negative charged surface: 247.986  Volume: 305.125
  Hydrophobic surface: 517.067  Hydrophilic surface: 66.353
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.