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


ASINEX-ZINC04946864

 MMsINC code: MMs00410795
Type: Neutral
Formula: C15H12N4O2
SMILES:   OC=1NC(=NC(=O)N=1)N(c1ccccc1)c1ccccc1
InChI:   InChI=1/C15H12N4O2/c20-14-16-13(17-15(21)18-14)19(11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1-10H,(H2,16,17,18,20,21)

Download   format file 
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)=14.8003 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 280.287 g/mol  logS: -3.97951  SlogP: 2.8179  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.210735  Sterimol/B1: 3.48574  Sterimol/B2: 3.86583  Sterimol/B3: 5.11652
  Sterimol/B4: 6.78885  Sterimol/L: 12.1933 
 
 Surface and Volume Properties
  Accessible surface: 495.308  Positive charged surface: 270.553  Negative charged surface: 224.756  Volume: 255.875
  Hydrophobic surface: 330.649  Hydrophilic surface: 164.659
 
 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:  
   

Ions/Tautomers related molecules: no related molecules available.