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


CHEMBLOCK-ZINC00542719

 MMsINC code: MMs00505332
Type: Neutral
Formula: C16H12N4O
SMILES:   Oc1n(nc(c1)-c1ccccc1)-c1[nH]c2c(n1)cccc2
InChI:   InChI=1/C16H12N4O/c21-15-10-14(11-6-2-1-3-7-11)19-20(15)16-17-12-8-4-5-9-13(12)18-16/h1-10,21H,(H,17,18)

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)=75.101 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 276.299 g/mol  logS: -4.90472  SlogP: 3.1212  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00111826  Sterimol/B1: 2.12262  Sterimol/B2: 2.20306  Sterimol/B3: 3.40584
  Sterimol/B4: 5.98405  Sterimol/L: 16.9942 
 
 Surface and Volume Properties
  Accessible surface: 515.406  Positive charged surface: 277.815  Negative charged surface: 237.591  Volume: 258.875
  Hydrophobic surface: 415.169  Hydrophilic surface: 100.237
 
 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.