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ASINEX-ZINC04535363

 MMsINC code: MMs00349134
Type: Neutral
Formula: C18H14ClN3O2
SMILES:   Clc1cc(cc(OCC)c1O)\C=C(/C#N)\c1[nH]c2c(n1)cccc2
InChI:   InChI=1/C18H14ClN3O2/c1-2-24-16-9-11(8-13(19)17(16)23)7-12(10-20)18-21-14-5-3-4-6-15(14)22-18/h3-9,23H,2H2,1H3,(H,21,22)/b12-7+

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Potential Energy
Epot(MMFF94)=84.9953 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 339.782 g/mol  logS: -5.02057  SlogP: 4.38478  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0257086  Sterimol/B1: 2.53998  Sterimol/B2: 2.88638  Sterimol/B3: 3.42063
  Sterimol/B4: 8.87093  Sterimol/L: 17.3535 
 
 Surface and Volume Properties
  Accessible surface: 588.649  Positive charged surface: 318.981  Negative charged surface: 269.668  Volume: 307.625
  Hydrophobic surface: 428.517  Hydrophilic surface: 160.132
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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.