logo   logo
logo Search | Help | MolPaint | Roadmap | Credits | Feedback


IBS-ZINC00629197

 MMsINC code: MMs01755779
Type: Neutral
Formula: C17H15BrN2O3
SMILES:   Brc1ccc(Oc2c(n[nH]c2C)-c2ccc(O)c(C)c2O)cc1
InChI:   InChI=1/C17H15BrN2O3/c1-9-14(21)8-7-13(16(9)22)15-17(10(2)19-20-15)23-12-5-3-11(18)4-6-12/h3-8,21-22H,1-2H3,(H,19,20)

Download   format file 
Similarity to PDB ligands  
This browser does not support Java Applets.
Get the latest Java Plug-in here.
download 2D Mol File



download 3D Mol File

Potential Energy
Epot(MMFF94)=93.1073 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 375.222 g/mol  logS: -4.83916  SlogP: 4.65954  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.117857  Sterimol/B1: 3.7663  Sterimol/B2: 4.17973  Sterimol/B3: 5.41184
  Sterimol/B4: 6.35725  Sterimol/L: 13.2541 
 
 Surface and Volume Properties
  Accessible surface: 561.439  Positive charged surface: 298.948  Negative charged surface: 262.491  Volume: 307.875
  Hydrophobic surface: 430.013  Hydrophilic surface: 131.426
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.