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IBS-ZINC02223428

 MMsINC code: MMs01807779
Type: Neutral
Formula: C22H16ClN3O3
SMILES:   Clc1ccc(nc1)N\C=C\1/c2c(cccc2)C(=O)N(C/1=O)c1cc(OC)ccc1
InChI:   InChI=1/C22H16ClN3O3/c1-29-16-6-4-5-15(11-16)26-21(27)18-8-3-2-7-17(18)19(22(26)28)13-25-20-10-9-14(23)12-24-20/h2-13H,1H3,(H,24,25)/b19-13-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=132.963 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 405.841 g/mol  logS: -5.46934  SlogP: 4.3836  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0477965  Sterimol/B1: 2.36076  Sterimol/B2: 4.43639  Sterimol/B3: 5.36469
  Sterimol/B4: 9.447  Sterimol/L: 18.2921 
 
 Surface and Volume Properties
  Accessible surface: 649.581  Positive charged surface: 350.311  Negative charged surface: 299.27  Volume: 364
  Hydrophobic surface: 557.533  Hydrophilic surface: 92.048
 
 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


MMs01807780
IBS-ZINC02223428