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


PUBCHEM-ZINC00444542

 MMsINC code: MMs02684713
Type: Neutral
Formula: C9H11BrN2O
SMILES:   Brc1ccc(nc1)NC(=O)CCC
InChI:   InChI=1/C9H11BrN2O/c1-2-3-9(13)12-8-5-4-7(10)6-11-8/h4-6H,2-3H2,1H3,(H,11,12,13)

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)=24.3399 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 243.104 g/mol  logS: -2.45483  SlogP: 2.5827  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0183302  Sterimol/B1: 2.38579  Sterimol/B2: 2.45035  Sterimol/B3: 3.89312
  Sterimol/B4: 3.9136  Sterimol/L: 14.8 
 
 Surface and Volume Properties
  Accessible surface: 415.778  Positive charged surface: 236.169  Negative charged surface: 179.609  Volume: 196.875
  Hydrophobic surface: 335.966  Hydrophilic surface: 79.812
 
 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.