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


NCID-ZINC01590357

 MMsINC code: MMs02245316
Type: Tautomer
Formula: C22H20N6
SMILES:   [nH]1c2cc(ccc2cc1-c1ccc(Nc2ccc(cc2)C(N)=N)cc1)C(N)=N
InChI:   InChI=1/C22H20N6/c23-21(24)14-5-9-18(10-6-14)27-17-7-3-13(4-8-17)19-11-15-1-2-16(22(25)26)12-20(15)28-19/h1-12,27-28H,(H3,23,24)(H3,25,26)

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)=96.5304 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 368.444 g/mol  logS: -6.59604  SlogP: 4.14664  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0178477  Sterimol/B1: 2.73317  Sterimol/B2: 3.10228  Sterimol/B3: 3.20015
  Sterimol/B4: 7.13649  Sterimol/L: 21.0875 
 
 Surface and Volume Properties
  Accessible surface: 646.224  Positive charged surface: 363.792  Negative charged surface: 276.487  Volume: 357.75
  Hydrophobic surface: 374.039  Hydrophilic surface: 272.185
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  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: 1  Oprea's lead like rule: 1
  search links for this molecule:  
   
Parent related molecule:


MMs02245315
NCID-ZINC01590357