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


CHEMBRIDGE-ZINC00244528

 MMsINC code: MMs00597924
Type: Neutral
Formula: C22H16N3+
SMILES:   [nH+]1c2c([nH]c1-c1cc(nc3c1cccc3)-c1ccccc1)cccc2
InChI:   InChI=1/C22H15N3/c1-2-8-15(9-3-1)21-14-17(16-10-4-5-11-18(16)23-21)22-24-19-12-6-7-13-20(19)25-22/h1-14H,(H,24,25)/p+1

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)=75.0427 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 322.391 g/mol  logS: -7.44957  SlogP: 4.8642  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0544981  Sterimol/B1: 2.91708  Sterimol/B2: 3.40626  Sterimol/B3: 3.63017
  Sterimol/B4: 9.54427  Sterimol/L: 16.2567 
 
 Surface and Volume Properties
  Accessible surface: 583.52  Positive charged surface: 333.825  Negative charged surface: 241.453  Volume: 319.125
  Hydrophobic surface: 511.179  Hydrophilic surface: 72.341
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 2
  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: 0
  search links for this molecule:  
   

Ions/Tautomers related molecules


MMs00597925
CHEMBRIDGE-ZINC00244528