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PUBCHEM-ZINC05011894

 MMsINC code: MMs03189304
Type: Neutral
Formula: C19H12Br2N2O
SMILES:   Brc1cc(Nc2c3c(nc4c2cccc4)cccc3)cc(Br)c1O
InChI:   InChI=1/C19H12Br2N2O/c20-14-9-11(10-15(21)19(14)24)22-18-12-5-1-3-7-16(12)23-17-8-4-2-6-13(17)18/h1-10,24H,(H,22,23)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=106.419 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 444.126 g/mol  logS: -7.25925  SlogP: 6.3622  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.170229  Sterimol/B1: 2.43077  Sterimol/B2: 3.30678  Sterimol/B3: 6.05662
  Sterimol/B4: 9.637  Sterimol/L: 13.6559 
 
 Surface and Volume Properties
  Accessible surface: 585.729  Positive charged surface: 235.997  Negative charged surface: 344.007  Volume: 332.5
  Hydrophobic surface: 510.482  Hydrophilic surface: 75.247
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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.