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CHEMSTAR-ZINC04503471

 MMsINC code: MMs01112946
Type: Neutral
Formula: C20H17ClFN3O3
SMILES:   Clc1nc(Oc2ccc(cc2OCC)\C=N/OCc2ccccc2)c(F)cn1
InChI:   InChI=1/C20H17ClFN3O3/c1-2-26-18-10-15(11-24-27-13-14-6-4-3-5-7-14)8-9-17(18)28-19-16(22)12-23-20(21)25-19/h3-12H,2,13H2,1H3/b24-11-

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Potential Energy
Epot(MMFF94)=120.385 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 401.825 g/mol  logS: -6.39187  SlogP: 5.2772  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0912631  Sterimol/B1: 2.83831  Sterimol/B2: 3.32034  Sterimol/B3: 6.48728
  Sterimol/B4: 8.58512  Sterimol/L: 15.4291 
 
 Surface and Volume Properties
  Accessible surface: 683.561  Positive charged surface: 395.916  Negative charged surface: 287.644  Volume: 358.5
  Hydrophobic surface: 579.997  Hydrophilic surface: 103.564
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.