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


ASINEX-ZINC03898572

 MMsINC code: MMs00292666
Type: Neutral
Formula: C15H11N3O
SMILES:   O=C(n1nnc2c1cccc2)\C=C\c1ccccc1
InChI:   InChI=1/C15H11N3O/c19-15(11-10-12-6-2-1-3-7-12)18-14-9-5-4-8-13(14)16-17-18/h1-11H/b11-10+

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)=74.5046 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 249.273 g/mol  logS: -3.7117  SlogP: 2.7849  Reactive groups: 0
 
 Topological Properties
  Globularity: 1.04588e-07  Sterimol/B1: 2.097  Sterimol/B2: 2.09909  Sterimol/B3: 3.47433
  Sterimol/B4: 4.3965  Sterimol/L: 16.6001 
 
 Surface and Volume Properties
  Accessible surface: 478.542  Positive charged surface: 214.78  Negative charged surface: 263.762  Volume: 240.375
  Hydrophobic surface: 390.698  Hydrophilic surface: 87.844
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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.