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


ASINEX-ZINC00811394

 MMsINC code: MMs00175506
Type: Neutral
Formula: C16H11BrN2O3
SMILES:   Brc1ccc(NC(=O)C=2C(=O)Nc3c(cccc3)C=2O)cc1
InChI:   InChI=1/C16H11BrN2O3/c17-9-5-7-10(8-6-9)18-15(21)13-14(20)11-3-1-2-4-12(11)19-16(13)22/h1-8H,(H,18,21)(H2,19,20,22)

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)=70.8024 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: 0.00866297  Sterimol/B1: 2.45464  Sterimol/B2: 2.57987  Sterimol/B3: 2.58165
  Sterimol/B4: 6.40549  Sterimol/L: 17.8443 
 
 Surface and Volume Properties
  Accessible surface: 524.197  Positive charged surface: 236.995  Negative charged surface: 287.202  Volume: 283
  Hydrophobic surface: 396.159  Hydrophilic surface: 128.038
 
 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.