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


ASINEX-ZINC00051056

 MMsINC code: MMs00065110
Type: Neutral
Formula: C16H12N6O2
SMILES:   o1nc2nc(Nc3ccc(O)cc3)c(nc2n1)Nc1ccccc1
InChI:   InChI=1/C16H12N6O2/c23-12-8-6-11(7-9-12)18-14-13(17-10-4-2-1-3-5-10)19-15-16(20-14)22-24-21-15/h1-9,23H,(H,17,19,21)(H,18,20,22)

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)=159.944 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 320.312 g/mol  logS: -5.29858  SlogP: 3.2056  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0295873  Sterimol/B1: 2.58231  Sterimol/B2: 3.15312  Sterimol/B3: 3.37337
  Sterimol/B4: 7.18728  Sterimol/L: 16.8306 
 
 Surface and Volume Properties
  Accessible surface: 540.278  Positive charged surface: 300.108  Negative charged surface: 240.17  Volume: 278.125
  Hydrophobic surface: 333.754  Hydrophilic surface: 206.524
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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.