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


ASINEX-ZINC00755145

 MMsINC code: MMs00157177
Type: Neutral
Formula: C16H11BrN2O3
SMILES:   Brc1ccccc1NC(=O)C=1C(=O)Nc2c(cccc2)C=1O
InChI:   InChI=1/C16H11BrN2O3/c17-10-6-2-4-8-12(10)19-16(22)13-14(20)9-5-1-3-7-11(9)18-15(13)21/h1-8H,(H,19,22)(H2,18,20,21)

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)=77.0953 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 359.179 g/mol  logS: -4.98568  SlogP: 3.309  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0125369  Sterimol/B1: 2.4369  Sterimol/B2: 3.31562  Sterimol/B3: 3.44463
  Sterimol/B4: 6.37856  Sterimol/L: 16.3633 
 
 Surface and Volume Properties
  Accessible surface: 516.337  Positive charged surface: 240.318  Negative charged surface: 276.019  Volume: 280.75
  Hydrophobic surface: 402.42  Hydrophilic surface: 113.917
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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: 0  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.