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


CHEMBRIDGE-ZINC04950443

 MMsINC code: MMs00813609
Type: Neutral
Formula: C19H17N5
SMILES:   N(/Nc1ccccc1)=C(/N=Nc1ccc(N)cc1)\c1ccccc1
InChI:   InChI=1/C19H17N5/c20-16-11-13-18(14-12-16)22-24-19(15-7-3-1-4-8-15)23-21-17-9-5-2-6-10-17/h1-14,21H,20H2/b23-19+,24-22+

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)=123.609 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 315.38 g/mol  logS: -4.94583  SlogP: 4.8264  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0141758  Sterimol/B1: 2.46021  Sterimol/B2: 2.76512  Sterimol/B3: 2.84991
  Sterimol/B4: 10.7623  Sterimol/L: 17.0238 
 
 Surface and Volume Properties
  Accessible surface: 603.987  Positive charged surface: 337.803  Negative charged surface: 266.184  Volume: 314
  Hydrophobic surface: 517.984  Hydrophilic surface: 86.003
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.