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


ALFAAESAR-ZINC01585478

 MMsINC code: MMs00021388
Type: Neutral
Formula: C6H6IN
SMILES:   Ic1ncccc1C
InChI:   InChI=1/C6H6IN/c1-5-3-2-4-8-6(5)7/h2-4H,1H3

Download   format file 
Drug Similarity  |  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)=26.9904 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 219.025 g/mol  logS: -1.58999  SlogP: 1.99462  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0325323  Sterimol/B1: 2.36493  Sterimol/B2: 2.51199  Sterimol/B3: 3.17356
  Sterimol/B4: 5.55301  Sterimol/L: 8.65985 
 
 Surface and Volume Properties
  Accessible surface: 307.947  Positive charged surface: 141.011  Negative charged surface: 166.937  Volume: 133.75
  Hydrophobic surface: 288.989  Hydrophilic surface: 18.958
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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.