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


PUBCHEM-ZINC03716095

 MMsINC code: MMs03055370
Type: Neutral
Formula: C9H8IN3
SMILES:   Ic1cc(ccc1)-c1[nH]nc(N)c1
InChI:   InChI=1/C9H8IN3/c10-7-3-1-2-6(4-7)8-5-9(11)13-12-8/h1-5H,(H3,11,12,13)

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)=15.861 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 285.088 g/mol  logS: -3.23976  SlogP: 2.2635  Reactive groups: 0
 
 Topological Properties
  Globularity: 9.07119e-07  Sterimol/B1: 2.35485  Sterimol/B2: 2.36115  Sterimol/B3: 2.70152
  Sterimol/B4: 6.67625  Sterimol/L: 12.3349 
 
 Surface and Volume Properties
  Accessible surface: 394.884  Positive charged surface: 173.679  Negative charged surface: 221.205  Volume: 190.625
  Hydrophobic surface: 255.348  Hydrophilic surface: 139.536
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.