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IBS-ZINC01801934

 MMsINC code: MMs01775718
Type: Neutral
Formula: C20H18ClN3O3
SMILES:   Clc1cc2c([nH]c(C(=O)NNC(C(OCC)=O)=C)c2-c2ccccc2)cc1
InChI:   InChI=1/C20H18ClN3O3/c1-3-27-20(26)12(2)23-24-19(25)18-17(13-7-5-4-6-8-13)15-11-14(21)9-10-16(15)22-18/h4-11,22-23H,2-3H2,1H3,(H,24,25)

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Potential Energy
Epot(MMFF94)=96.936 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 383.835 g/mol  logS: -6.12895  SlogP: 3.7995  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0236507  Sterimol/B1: 3.33668  Sterimol/B2: 3.50729  Sterimol/B3: 5.74279
  Sterimol/B4: 6.98593  Sterimol/L: 20.0903 
 
 Surface and Volume Properties
  Accessible surface: 661.834  Positive charged surface: 348.538  Negative charged surface: 308.732  Volume: 350
  Hydrophobic surface: 494.671  Hydrophilic surface: 167.163
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 2  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.