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ASINEX-ZINC04966229

 MMsINC code: MMs00415077
Type: Neutral
Formula: C16H16N4S
SMILES:   s1cccc1-c1nn2c(N=C3C(CCC3)=C2NCC=C)c1
InChI:   InChI=1/C16H16N4S/c1-2-8-17-16-11-5-3-6-12(11)18-15-10-13(19-20(15)16)14-7-4-9-21-14/h2,4,7,9-10,17H,1,3,5-6,8H2

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Potential Energy
Epot(MMFF94)=81.9992 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 296.398 g/mol  logS: -3.66294  SlogP: 3.8258  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0254785  Sterimol/B1: 2.27231  Sterimol/B2: 2.55026  Sterimol/B3: 3.39072
  Sterimol/B4: 9.53999  Sterimol/L: 15.5947 
 
 Surface and Volume Properties
  Accessible surface: 543.991  Positive charged surface: 308.81  Negative charged surface: 235.181  Volume: 284.75
  Hydrophobic surface: 444.709  Hydrophilic surface: 99.282
 
 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.