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PUBCHEM-ZINC05926944

 MMsINC code: MMs03447211
Type: Neutral
Formula: C18H16ClN3O2
SMILES:   Clc1cc(-c2n[nH]c(c2)C(=O)Nc2cc(ccc2C)C)c(O)cc1
InChI:   InChI=1/C18H16ClN3O2/c1-10-3-4-11(2)14(7-10)20-18(24)16-9-15(21-22-16)13-8-12(19)5-6-17(13)23/h3-9,23H,1-2H3,(H,20,24)(H,21,22)

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Potential Energy
Epot(MMFF94)=80.0731 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 341.798 g/mol  logS: -5.34574  SlogP: 4.30484  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0148939  Sterimol/B1: 2.33835  Sterimol/B2: 2.56109  Sterimol/B3: 3.46867
  Sterimol/B4: 7.57179  Sterimol/L: 17.7346 
 
 Surface and Volume Properties
  Accessible surface: 588.875  Positive charged surface: 308.763  Negative charged surface: 280.113  Volume: 311.25
  Hydrophobic surface: 462.42  Hydrophilic surface: 126.455
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  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.