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


PUBCHEM-ZINC03676580

 MMsINC code: MMs03038885
Type: Neutral
Formula: C8H11IN2
SMILES:   Ic1cc(ccc1NN)CC
InChI:   InChI=1/C8H11IN2/c1-2-6-3-4-8(11-10)7(9)5-6/h3-5,11H,2,10H2,1H3

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)=50.1652 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 262.094 g/mol  logS: -3.06635  SlogP: 2.13917  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0559109  Sterimol/B1: 2.05938  Sterimol/B2: 3.41321  Sterimol/B3: 3.43558
  Sterimol/B4: 5.78771  Sterimol/L: 11.9105 
 
 Surface and Volume Properties
  Accessible surface: 382.442  Positive charged surface: 198.096  Negative charged surface: 184.347  Volume: 181.5
  Hydrophobic surface: 280.152  Hydrophilic surface: 102.29
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.