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


CHEMSTAR-ZINC00143152

 MMsINC code: MMs01073204
Type: Tautomer
Formula: C15H12BrNO2
SMILES:   Brc1ccc(N/C(/O)=C/C(=O)c2ccccc2)cc1
InChI:   InChI=1/C15H12BrNO2/c16-12-6-8-13(9-7-12)17-15(19)10-14(18)11-4-2-1-3-5-11/h1-10,17,19H/b15-10-

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)=75.2039 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 318.17 g/mol  logS: -4.60684  SlogP: 4.1433  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0173102  Sterimol/B1: 2.65582  Sterimol/B2: 2.74189  Sterimol/B3: 3.43184
  Sterimol/B4: 4.12524  Sterimol/L: 17.9086 
 
 Surface and Volume Properties
  Accessible surface: 514.048  Positive charged surface: 227.439  Negative charged surface: 286.609  Volume: 263.75
  Hydrophobic surface: 441.548  Hydrophilic surface: 72.5
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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:  
   
Parent related molecule:


MMs01073201
CHEMSTAR-ZINC00143152