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IBS-ZINC05164816

MMsINC code: MMs01927140

Type: Neutral
Formula: C17H15BrN2O3
SMILES:   Brc1ccccc1Oc1c(n[nH]c1C)-c1ccc(OC)cc1O
InChI:   InChI=1/C17H15BrN2O3/c1-10-17(23-15-6-4-3-5-13(15)18)16(20-19-10)12-8-7-11(22-2)9-14(12)21/h3-9,21H,1-2H3,(H,19,20)

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Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=101.494 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 375.222 g/mol  logS: -5.09102  SlogP: 4.65412  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.128986  Sterimol/B1: 3.9749  Sterimol/B2: 4.00115  Sterimol/B3: 5.25475
  Sterimol/B4: 7.54474  Sterimol/L: 13.9929 
 
 Surface and Volume Properties
  Accessible surface: 560.35  Positive charged surface: 321.701  Negative charged surface: 238.649  Volume: 308.25
  Hydrophobic surface: 450.895  Hydrophilic surface: 109.455
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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: no related molecules available.