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MAYBRIDGE-ZINC01048264

 MMsINC code: MMs02157439
Type: Neutral
Formula: C18H16ClN3O3
SMILES:   Clc1ccccc1-c1noc(C)c1NC(OC(C)c1cccnc1)=O
InChI:   InChI=1/C18H16ClN3O3/c1-11(13-6-5-9-20-10-13)24-18(23)21-16-12(2)25-22-17(16)14-7-3-4-8-15(14)19/h3-11H,1-2H3,(H,21,23)/t11-/m0/s1

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Potential Energy
Epot(MMFF94)=101.341 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 357.797 g/mol  logS: -4.58997  SlogP: 5.10362  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0733433  Sterimol/B1: 2.1933  Sterimol/B2: 3.17531  Sterimol/B3: 3.88593
  Sterimol/B4: 10.3197  Sterimol/L: 15.6479 
 
 Surface and Volume Properties
  Accessible surface: 597.008  Positive charged surface: 329.61  Negative charged surface: 267.399  Volume: 321.75
  Hydrophobic surface: 506.582  Hydrophilic surface: 90.426
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.