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PUBCHEM-ZINC00607214

 MMsINC code: MMs02711616
Type: Neutral
Formula: C20H20ClN3O3
SMILES:   Clc1ccc(cc1)-c1n(nc(c1)CCC(=O)N(O)C)-c1ccc(OC)cc1
InChI:   InChI=1/C20H20ClN3O3/c1-23(26)20(25)12-7-16-13-19(14-3-5-15(21)6-4-14)24(22-16)17-8-10-18(27-2)11-9-17/h3-6,8-11,13,26H,7,12H2,1-2H3

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Potential Energy
Epot(MMFF94)=123.163 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 385.851 g/mol  logS: -4.76447  SlogP: 3.98147  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0417332  Sterimol/B1: 2.98918  Sterimol/B2: 3.68354  Sterimol/B3: 5.61357
  Sterimol/B4: 7.87965  Sterimol/L: 16.8156 
 
 Surface and Volume Properties
  Accessible surface: 660.21  Positive charged surface: 400.305  Negative charged surface: 259.905  Volume: 356.625
  Hydrophobic surface: 558.281  Hydrophilic surface: 101.929
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.