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ASINEX-ZINC03903038

 MMsINC code: MMs00293927
Type: Neutral
Formula: C18H13N5S
SMILES:   s1ccc(C)c1\C=C(/C#N)\c1nn(c(N)c1C#N)-c1ccccc1
InChI:   InChI=1/C18H13N5S/c1-12-7-8-24-16(12)9-13(10-19)17-15(11-20)18(21)23(22-17)14-5-3-2-4-6-14/h2-9H,21H2,1H3/b13-9+

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Potential Energy
Epot(MMFF94)=128.497 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 331.403 g/mol  logS: -4.67616  SlogP: 3.76029  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0153593  Sterimol/B1: 2.44981  Sterimol/B2: 2.57679  Sterimol/B3: 2.92648
  Sterimol/B4: 9.2314  Sterimol/L: 16.3463 
 
 Surface and Volume Properties
  Accessible surface: 564.143  Positive charged surface: 273.089  Negative charged surface: 291.055  Volume: 309.5
  Hydrophobic surface: 407.865  Hydrophilic surface: 156.278
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.