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


PUBCHEM-ZINC01098646

 MMsINC code: MMs02769634
Type: Neutral
Formula: C15H13BrN2O3
SMILES:   Brc1cc(\C=N\NC(=O)Cc2ccccc2)c(O)cc1O
InChI:   InChI=1/C15H13BrN2O3/c16-12-7-11(13(19)8-14(12)20)9-17-18-15(21)6-10-4-2-1-3-5-10/h1-5,7-9,19-20H,6H2,(H,18,21)/b17-9+

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)=93.6281 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 349.184 g/mol  logS: -3.96611  SlogP: 2.55307  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.040368  Sterimol/B1: 2.93022  Sterimol/B2: 3.61681  Sterimol/B3: 3.62785
  Sterimol/B4: 5.06573  Sterimol/L: 17.9051 
 
 Surface and Volume Properties
  Accessible surface: 558.579  Positive charged surface: 299.437  Negative charged surface: 259.142  Volume: 282.375
  Hydrophobic surface: 409.212  Hydrophilic surface: 149.367
 
 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
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.