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CHEMDIV-ZINC02025197

 MMsINC code: MMs00869816
Type: Neutral
Formula: C22H15BrN2O
SMILES:   Brc1ccc(cc1)-c1nc(nc(c1)-c1ccccc1O)-c1ccccc1
InChI:   InChI=1/C22H15BrN2O/c23-17-12-10-15(11-13-17)19-14-20(18-8-4-5-9-21(18)26)25-22(24-19)16-6-2-1-3-7-16/h1-14,26H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=93.218 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 403.279 g/mol  logS: -8.4922  SlogP: 5.9457  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00167286  Sterimol/B1: 2.11758  Sterimol/B2: 2.23432  Sterimol/B3: 2.52604
  Sterimol/B4: 12.1935  Sterimol/L: 16.3805 
 
 Surface and Volume Properties
  Accessible surface: 616.285  Positive charged surface: 258.264  Negative charged surface: 341.414  Volume: 347.875
  Hydrophobic surface: 557.578  Hydrophilic surface: 58.707
 
 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: 1
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Ions/Tautomers related molecules: no related molecules available.