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PUBCHEM-ZINC04259169

MMsINC code: MMs03108100

Type: Neutral
Formula: C23H16BrClN2O3
SMILES:   Brc1cc(\C=N\NC(=O)c2ccc(Cl)cc2)c(OC(=O)\C=C\c2ccccc2)cc1
InChI:   InChI=1/C23H16BrClN2O3/c24-19-9-12-21(30-22(28)13-6-16-4-2-1-3-5-16)18(14-19)15-26-27-23(29)17-7-10-20(25)11-8-17/h1-15H,(H,27,29)/b13-6+,26-15+

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Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=126.797 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 483.749 g/mol  logS: -7.98271  SlogP: 5.4852  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.062724  Sterimol/B1: 2.11437  Sterimol/B2: 3.51071  Sterimol/B3: 4.131
  Sterimol/B4: 11.8118  Sterimol/L: 17.4082 
 
 Surface and Volume Properties
  Accessible surface: 707.214  Positive charged surface: 300.676  Negative charged surface: 406.538  Volume: 403.375
  Hydrophobic surface: 632.475  Hydrophilic surface: 74.739
 
 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: 1  Oprea's lead like rule: 0

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Ions/Tautomers related molecules: no related molecules available.