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PUBCHEM-ZINC03017459

 MMsINC code: MMs02980399
Type: Neutral
Formula: C18H16ClN3O2
SMILES:   Clc1ccc(OC(C)c2n(ncc2)C(=O)Nc2ccccc2)cc1
InChI:   InChI=1/C18H16ClN3O2/c1-13(24-16-9-7-14(19)8-10-16)17-11-12-20-22(17)18(23)21-15-5-3-2-4-6-15/h2-13H,1H3,(H,21,23)/t13-/m0/s1

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Potential Energy
Epot(MMFF94)=102.915 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 341.798 g/mol  logS: -4.80002  SlogP: 4.8522  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0882581  Sterimol/B1: 1.969  Sterimol/B2: 5.46522  Sterimol/B3: 5.87811
  Sterimol/B4: 6.78136  Sterimol/L: 15.7563 
 
 Surface and Volume Properties
  Accessible surface: 594.706  Positive charged surface: 317.344  Negative charged surface: 277.361  Volume: 315.625
  Hydrophobic surface: 520.945  Hydrophilic surface: 73.761
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.