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


PUBCHEM-ZINC02164418

 MMsINC code: MMs02878391
Type: Neutral
Formula: C15H11BrN2O2
SMILES:   Brc1ccc(NCN2c3c(cccc3)C(=O)C2=O)cc1
InChI:   InChI=1/C15H11BrN2O2/c16-10-5-7-11(8-6-10)17-9-18-13-4-2-1-3-12(13)14(19)15(18)20/h1-8,17H,9H2

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)=71.7831 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 331.169 g/mol  logS: -4.32142  SlogP: 3.048  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0890277  Sterimol/B1: 2.6243  Sterimol/B2: 3.53676  Sterimol/B3: 4.28662
  Sterimol/B4: 5.31782  Sterimol/L: 15.7217 
 
 Surface and Volume Properties
  Accessible surface: 498.861  Positive charged surface: 225.368  Negative charged surface: 273.493  Volume: 267.125
  Hydrophobic surface: 392.861  Hydrophilic surface: 106
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.