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MAYBRIDGE-ZINC01048265

 MMsINC code: MMs02157440
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-/m1/s1

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Potential Energy
Epot(MMFF94)=93.269 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: 0.121164  Sterimol/B1: 1.969  Sterimol/B2: 2.92967  Sterimol/B3: 4.67447
  Sterimol/B4: 9.44179  Sterimol/L: 14.5704 
 
 Surface and Volume Properties
  Accessible surface: 580.464  Positive charged surface: 333.186  Negative charged surface: 247.277  Volume: 318.375
  Hydrophobic surface: 494.677  Hydrophilic surface: 85.787
 
 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.