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


ASINEX-ZINC00290028

 MMsINC code: MMs00110254
Type: Neutral
Formula: C20H18N6+2
SMILES:   [nH+]1c2c(n(C)c1-c1ccc(cc1)-c1[nH+]c3c(n1C)ccnc3)ccnc2
InChI:   InChI=1/C20H16N6/c1-25-17-7-9-21-11-15(17)23-19(25)13-3-5-14(6-4-13)20-24-16-12-22-10-8-18(16)26(20)2/h3-12H,1-2H3/p+2

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)=82.2068 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 342.406 g/mol  logS: -4.81856  SlogP: 3.1406  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0211289  Sterimol/B1: 2.02866  Sterimol/B2: 2.84648  Sterimol/B3: 3.50771
  Sterimol/B4: 6.56231  Sterimol/L: 19.6198 
 
 Surface and Volume Properties
  Accessible surface: 598.275  Positive charged surface: 480.238  Negative charged surface: 118.037  Volume: 335.375
  Hydrophobic surface: 389.53  Hydrophilic surface: 208.745
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 4
  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


MMs00110255
ASINEX-ZINC00290028