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


PUBCHEM-ZINC03676668

 MMsINC code: MMs03038919
Type: Neutral
Formula: C13H10IN3
SMILES:   Ic1c([nH]nc1N)-c1cc2c(cc1)cccc2
InChI:   InChI=1/C13H10IN3/c14-11-12(16-17-13(11)15)10-6-5-8-3-1-2-4-9(8)7-10/h1-7H,(H3,15,16,17)

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)=45.2594 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 335.148 g/mol  logS: -5.11764  SlogP: 3.4167  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0292074  Sterimol/B1: 3.03477  Sterimol/B2: 3.63697  Sterimol/B3: 4.21014
  Sterimol/B4: 4.33813  Sterimol/L: 14.5147 
 
 Surface and Volume Properties
  Accessible surface: 459.081  Positive charged surface: 213.923  Negative charged surface: 234.087  Volume: 236.625
  Hydrophobic surface: 325.779  Hydrophilic surface: 133.302
 
 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.