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


CHEMBRIDGE-ZINC00273029

 MMsINC code: MMs00599730
Type: Neutral
Formula: C10H11BrN2O3
SMILES:   Brc1ccc(OCC(=O)NNC(=O)C)cc1
InChI:   InChI=1/C10H11BrN2O3/c1-7(14)12-13-10(15)6-16-9-4-2-8(11)3-5-9/h2-5H,6H2,1H3,(H,12,14)(H,13,15)

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)=59.8673 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 287.113 g/mol  logS: -2.99007  SlogP: 0.9952  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00709869  Sterimol/B1: 2.37572  Sterimol/B2: 2.51216  Sterimol/B3: 3.82607
  Sterimol/B4: 3.94951  Sterimol/L: 17.3086 
 
 Surface and Volume Properties
  Accessible surface: 476.869  Positive charged surface: 228.39  Negative charged surface: 248.479  Volume: 223.25
  Hydrophobic surface: 347.837  Hydrophilic surface: 129.032
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.