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PUBCHEM-ZINC06188010

MMsINC code: MMs03589245

Type: Neutral
Formula: C23H16ClN3O
SMILES:   Clc1cc2C=C(/C(/Oc2cc1)=N\c1ccccc1C)c1[nH]c2c(n1)cccc2
InChI:   InChI=1/C23H16ClN3O/c1-14-6-2-3-7-18(14)27-23-17(13-15-12-16(24)10-11-21(15)28-23)22-25-19-8-4-5-9-20(19)26-22/h2-13H,1H3,(H,25,26)/b27-23+

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=121.771 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 385.854 g/mol  logS: -7.6134  SlogP: 6.18792  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.117607  Sterimol/B1: 2.15929  Sterimol/B2: 3.41695  Sterimol/B3: 5.30025
  Sterimol/B4: 7.96064  Sterimol/L: 16.329 
 
 Surface and Volume Properties
  Accessible surface: 586.125  Positive charged surface: 310.631  Negative charged surface: 275.494  Volume: 356.25
  Hydrophobic surface: 535.203  Hydrophilic surface: 50.922
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 1  Oprea's lead like rule: 0

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Ions/Tautomers related molecules: no related molecules available.