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


ASINEX-ZINC00378618

 MMsINC code: MMs00126677
Type: Tautomer
Formula: C12H10N4
SMILES:   [nH]1c2c(nc1-c1cccnc1)cc(N)cc2
InChI:   InChI=1/C12H10N4/c13-9-3-4-10-11(6-9)16-12(15-10)8-2-1-5-14-7-8/h1-7H,13H2,(H,15,16)

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)=47.6419 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 210.24 g/mol  logS: -2.95298  SlogP: 2.2071  Reactive groups: 0
 
 Topological Properties
  Globularity: 1.63786e-07  Sterimol/B1: 2.09716  Sterimol/B2: 2.09925  Sterimol/B3: 2.54696
  Sterimol/B4: 5.37127  Sterimol/L: 14.6232 
 
 Surface and Volume Properties
  Accessible surface: 416.591  Positive charged surface: 278.464  Negative charged surface: 138.127  Volume: 202.125
  Hydrophobic surface: 305.343  Hydrophilic surface: 111.248
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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:  
   
Parent related molecule:


MMs00126676
ASINEX-ZINC00378618