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


CHEMBRIDGE-ZINC01104417

 MMsINC code: MMs00660592
Type: Neutral
Formula: C15H14BrClN2O2
SMILES:   Brc1oc(cc1)C(=O)N1CCN(CC1)c1cc(Cl)ccc1
InChI:   InChI=1/C15H14BrClN2O2/c16-14-5-4-13(21-14)15(20)19-8-6-18(7-9-19)12-3-1-2-11(17)10-12/h1-5,10H,6-9H2

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)=126.786 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 369.646 g/mol  logS: -5.18312  SlogP: 3.6579  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0564339  Sterimol/B1: 3.55939  Sterimol/B2: 3.71523  Sterimol/B3: 3.86857
  Sterimol/B4: 6.12136  Sterimol/L: 15.5694 
 
 Surface and Volume Properties
  Accessible surface: 547.849  Positive charged surface: 254.674  Negative charged surface: 293.174  Volume: 293.125
  Hydrophobic surface: 499.609  Hydrophilic surface: 48.24
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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.