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


CHEMBLOCK-ZINC00051118

 MMsINC code: MMs00489080
Type: Neutral
Formula: C10H13BrN2O
SMILES:   Brc1ccc(nc1)NC(=O)CC(C)C
InChI:   InChI=1/C10H13BrN2O/c1-7(2)5-10(14)13-9-4-3-8(11)6-12-9/h3-4,6-7H,5H2,1-2H3,(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)=33.4222 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 257.131 g/mol  logS: -2.97005  SlogP: 2.8287  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0391205  Sterimol/B1: 2.44912  Sterimol/B2: 2.63473  Sterimol/B3: 3.55937
  Sterimol/B4: 5.08737  Sterimol/L: 14.7485 
 
 Surface and Volume Properties
  Accessible surface: 438.206  Positive charged surface: 253.482  Negative charged surface: 184.724  Volume: 214.375
  Hydrophobic surface: 346.407  Hydrophilic surface: 91.799
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.