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ASINEX-ZINC04691116

 MMsINC code: MMs00360205
Type: Neutral
Formula: C14H18ClN3O3
SMILES:   Clc1cc(NC(=O)\C=C(/NNC(=O)CC)\C)c(OC)cc1
InChI:   InChI=1/C14H18ClN3O3/c1-4-13(19)18-17-9(2)7-14(20)16-11-8-10(15)5-6-12(11)21-3/h5-8,17H,4H2,1-3H3,(H,16,20)(H,18,19)/b9-7-

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Potential Energy
Epot(MMFF94)=82.4992 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 311.769 g/mol  logS: -3.02936  SlogP: 2.2217  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0349374  Sterimol/B1: 2.77607  Sterimol/B2: 3.822  Sterimol/B3: 4.22554
  Sterimol/B4: 7.46472  Sterimol/L: 16.5363 
 
 Surface and Volume Properties
  Accessible surface: 583.153  Positive charged surface: 355.272  Negative charged surface: 227.881  Volume: 285.625
  Hydrophobic surface: 470.319  Hydrophilic surface: 112.834
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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


MMs00360206
ASINEX-ZINC04691116