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


ASINEX-ZINC00149797

 MMsINC code: MMs00082784
Type: Tautomer
Formula: C19H12N6
SMILES:   [nH]1c2c(nc1C=1C=C(c3n(c4c(n3)cccc4)C=1N)C#N)cccc2
InChI:   InChI=1/C19H12N6/c20-10-11-9-12(18-22-13-5-1-2-6-14(13)23-18)17(21)25-16-8-4-3-7-15(16)24-19(11)25/h1-9H,21H2,(H,22,23)

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)=94.4859 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 324.347 g/mol  logS: -4.89329  SlogP: 3.11768  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.000800973  Sterimol/B1: 2.15301  Sterimol/B2: 2.27097  Sterimol/B3: 4.4442
  Sterimol/B4: 7.40485  Sterimol/L: 17.0772 
 
 Surface and Volume Properties
  Accessible surface: 554.966  Positive charged surface: 299.284  Negative charged surface: 255.682  Volume: 301.375
  Hydrophobic surface: 395.632  Hydrophilic surface: 159.334
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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:


MMs00082783
ASINEX-ZINC00149797