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


IBS-ZINC00499606

 MMsINC code: MMs01740553
Type: Tautomer
Formula: C18H16N4
SMILES:   [nH]1cc(c2c1cccc2)\C=N\c1nc2c(n1CC)cccc2
InChI:   InChI=1/C18H16N4/c1-2-22-17-10-6-5-9-16(17)21-18(22)20-12-13-11-19-15-8-4-3-7-14(13)15/h3-12,19H,2H2,1H3/b20-12+

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)=41.1775 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 288.354 g/mol  logS: -4.84218  SlogP: 4.5545  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0175268  Sterimol/B1: 2.07771  Sterimol/B2: 2.52199  Sterimol/B3: 3.45851
  Sterimol/B4: 7.74142  Sterimol/L: 16.1895 
 
 Surface and Volume Properties
  Accessible surface: 539.502  Positive charged surface: 317.034  Negative charged surface: 216.785  Volume: 289.875
  Hydrophobic surface: 421.358  Hydrophilic surface: 118.144
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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:  
   
Parent related molecule:


MMs01740551
IBS-ZINC00499606