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


ENAMINE-ZINC05163298

 MMsINC code: MMs01593842
Type: Ionized
Formula: C14H10BrN2O2-
SMILES:   Brc1cc(ccc1)\C=N\Nc1cc(ccc1)C(=O)[O-]
InChI:   InChI=1/C14H11BrN2O2/c15-12-5-1-3-10(7-12)9-16-17-13-6-2-4-11(8-13)14(18)19/h1-9,17H,(H,18,19)/p-1/b16-9+

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)=60.7382 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 318.15 g/mol  logS: -4.32715  SlogP: 2.2586  Reactive groups: 0
 
 Topological Properties
  Globularity: 2.4714e-08  Sterimol/B1: 2.1655  Sterimol/B2: 2.1665  Sterimol/B3: 3.19743
  Sterimol/B4: 6.28551  Sterimol/L: 16.5309 
 
 Surface and Volume Properties
  Accessible surface: 511.768  Positive charged surface: 209.108  Negative charged surface: 302.66  Volume: 260.5
  Hydrophobic surface: 384.257  Hydrophilic surface: 127.511
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 2  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:


MMs01593841
ENAMINE-ZINC05163298