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ASINEX-ZINC00044261

 MMsINC code: MMs00063550
Type: Neutral
Formula: C18H16ClN3O2
SMILES:   Clc1n(nc(C)c1C(=O)Nc1ccc(OC)cc1)-c1ccccc1
InChI:   InChI=1/C18H16ClN3O2/c1-12-16(17(19)22(21-12)14-6-4-3-5-7-14)18(23)20-13-8-10-15(24-2)11-9-13/h3-11H,1-2H3,(H,20,23)

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Potential Energy
Epot(MMFF94)=107.39 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 341.798 g/mol  logS: -4.9181  SlogP: 4.09502  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0382616  Sterimol/B1: 2.32057  Sterimol/B2: 3.42284  Sterimol/B3: 3.83517
  Sterimol/B4: 7.5902  Sterimol/L: 19.5232 
 
 Surface and Volume Properties
  Accessible surface: 587.768  Positive charged surface: 324.977  Negative charged surface: 262.792  Volume: 314.75
  Hydrophobic surface: 531.385  Hydrophilic surface: 56.383
 
 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.