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IBS-ZINC05451710

 MMsINC code: MMs01948460
Type: Neutral
Formula: C18H16ClN3O3
SMILES:   Clc1cc(NC(=O)c2n[nH]c(c2)-c2cccc(C)c2O)ccc1OC
InChI:   InChI=1/C18H16ClN3O3/c1-10-4-3-5-12(17(10)23)14-9-15(22-21-14)18(24)20-11-6-7-16(25-2)13(19)8-11/h3-9,23H,1-2H3,(H,20,24)(H,21,22)

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Potential Energy
Epot(MMFF94)=98.7378 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 357.797 g/mol  logS: -4.9222  SlogP: 4.00502  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0286349  Sterimol/B1: 2.5235  Sterimol/B2: 3.76017  Sterimol/B3: 3.8556
  Sterimol/B4: 5.42732  Sterimol/L: 20.5332 
 
 Surface and Volume Properties
  Accessible surface: 603.869  Positive charged surface: 353.013  Negative charged surface: 250.856  Volume: 320.125
  Hydrophobic surface: 464.642  Hydrophilic surface: 139.227
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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.