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


ASINEX-ZINC00251637

 MMsINC code: MMs00099804
Type: Ionized
Formula: C11H10BrN2O3-
SMILES:   Brc1cc(cnc1)C(=O)N1CCCC1C(=O)[O-]
InChI:   InChI=1/C11H11BrN2O3/c12-8-4-7(5-13-6-8)10(15)14-3-1-2-9(14)11(16)17/h4-6,9H,1-3H2,(H,16,17)/p-1/t9-/m1/s1

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)=60.409 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 298.116 g/mol  logS: -2.06594  SlogP: 0.1986  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.177836  Sterimol/B1: 3.60498  Sterimol/B2: 3.92539  Sterimol/B3: 4.27388
  Sterimol/B4: 4.34214  Sterimol/L: 12.1794 
 
 Surface and Volume Properties
  Accessible surface: 442.364  Positive charged surface: 221.954  Negative charged surface: 220.411  Volume: 227.375
  Hydrophobic surface: 319.037  Hydrophilic surface: 123.327
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 2  Basic groups: 0
  Chiral centers: 1
 
 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:


MMs00099803
ASINEX-ZINC00251637