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


ENAMINE-ZINC04921556

 MMsINC code: MMs01564349
Type: Neutral
Formula: C14H10BrN2O3-
SMILES:   Brc1cc(\C=N\Nc2cc(ccc2)C(=O)[O-])c(O)cc1
InChI:   InChI=1/C14H11BrN2O3/c15-11-4-5-13(18)10(6-11)8-16-17-12-3-1-2-9(7-12)14(19)20/h1-8,17-18H,(H,19,20)/p-1/b16-8+

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)=54.467 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 334.149 g/mol  logS: -3.9652  SlogP: 1.9642  Reactive groups: 0
 
 Topological Properties
  Globularity: 3.77721e-07  Sterimol/B1: 2.1621  Sterimol/B2: 2.1699  Sterimol/B3: 2.56934
  Sterimol/B4: 6.06104  Sterimol/L: 17.4597 
 
 Surface and Volume Properties
  Accessible surface: 513.319  Positive charged surface: 205.604  Negative charged surface: 307.715  Volume: 264.125
  Hydrophobic surface: 362.309  Hydrophilic surface: 151.01
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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:  
   

Ions/Tautomers related molecules


MMs01564350
ENAMINE-ZINC04921556