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


ASINEX-ZINC00864658

 MMsINC code: MMs00199133
Type: Neutral
Formula: C19H14BrNO2
SMILES:   Br\C(=C\c1ccccc1)\C=C\1/N=C(OC/1=O)c1ccc(cc1)C
InChI:   InChI=1/C19H14BrNO2/c1-13-7-9-15(10-8-13)18-21-17(19(22)23-18)12-16(20)11-14-5-3-2-4-6-14/h2-12H,1H3/b16-11-,17-12+

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)=223.469 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 368.23 g/mol  logS: -7.19583  SlogP: 4.72722  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0412201  Sterimol/B1: 2.71825  Sterimol/B2: 3.57371  Sterimol/B3: 3.85464
  Sterimol/B4: 4.93937  Sterimol/L: 19.2723 
 
 Surface and Volume Properties
  Accessible surface: 581.145  Positive charged surface: 298.222  Negative charged surface: 282.923  Volume: 312
  Hydrophobic surface: 516.329  Hydrophilic surface: 64.816
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.