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CHEMDIV-ZINC05034275

 MMsINC code: MMs00981122
Type: Neutral
Formula: C19H14ClN3O3
SMILES:   Clc1ccc(cc1)CNC(=O)Cn1ncc2c1-c1c(OC2=O)cccc1
InChI:   InChI=1/C19H14ClN3O3/c20-13-7-5-12(6-8-13)9-21-17(24)11-23-18-14-3-1-2-4-16(14)26-19(25)15(18)10-22-23/h1-8,10H,9,11H2,(H,21,24)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=87.526 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 367.792 g/mol  logS: -5.66517  SlogP: 3.5853  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0340355  Sterimol/B1: 2.97532  Sterimol/B2: 3.03668  Sterimol/B3: 3.4399
  Sterimol/B4: 8.18257  Sterimol/L: 17.7968 
 
 Surface and Volume Properties
  Accessible surface: 602.331  Positive charged surface: 310.666  Negative charged surface: 291.665  Volume: 324.375
  Hydrophobic surface: 473.854  Hydrophilic surface: 128.477
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: no related molecules available.