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


CHEMBLOCK-ZINC01426573

 MMsINC code: MMs00521223
Type: Neutral
Formula: C10H11BrN2O3
SMILES:   Brc1ccc(nc1)NC(=O)CCC(OC)=O
InChI:   InChI=1/C10H11BrN2O3/c1-16-10(15)5-4-9(14)13-8-3-2-7(11)6-12-8/h2-3,6H,4-5H2,1H3,(H,12,13,14)

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)=27.6129 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 287.113 g/mol  logS: -1.90249  SlogP: 1.7358  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0115669  Sterimol/B1: 2.38613  Sterimol/B2: 2.50125  Sterimol/B3: 3.81564
  Sterimol/B4: 4.00309  Sterimol/L: 17.1821 
 
 Surface and Volume Properties
  Accessible surface: 481.906  Positive charged surface: 292.029  Negative charged surface: 189.877  Volume: 222.5
  Hydrophobic surface: 375.608  Hydrophilic surface: 106.298
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.