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ENAMINE-ZINC05342589

 MMsINC code: MMs01608159
Type: Neutral
Formula: C21H19ClN4O3
SMILES:   Clc1ccccc1CNC(=O)CN1C(=O)C(NC1=O)Cc1c2c([nH]c1)cccc2
InChI:   InChI=1/C21H19ClN4O3/c22-16-7-3-1-5-13(16)10-24-19(27)12-26-20(28)18(25-21(26)29)9-14-11-23-17-8-4-2-6-15(14)17/h1-8,11,18,23H,9-10,12H2,(H,24,27)(H,25,29)/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=39.7752 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 410.861 g/mol  logS: -4.82852  SlogP: 2.86697  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0328111  Sterimol/B1: 2.67644  Sterimol/B2: 3.99252  Sterimol/B3: 4.23662
  Sterimol/B4: 5.57183  Sterimol/L: 21.0678 
 
 Surface and Volume Properties
  Accessible surface: 676.926  Positive charged surface: 364.378  Negative charged surface: 308.284  Volume: 370.375
  Hydrophobic surface: 489.345  Hydrophilic surface: 187.581
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.