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


ASINEX-ZINC00281494

 MMsINC code: MMs00107380
Type: Neutral
Formula: C11H10N4O
SMILES:   O=C(Nc1ccncc1)Nc1ncccc1
InChI:   InChI=1/C11H10N4O/c16-11(14-9-4-7-12-8-5-9)15-10-3-1-2-6-13-10/h1-8H,(H2,12,13,14,15,16)

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)=36.2431 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 214.228 g/mol  logS: -1.04703  SlogP: 2.1206  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0138996  Sterimol/B1: 2.55813  Sterimol/B2: 2.61188  Sterimol/B3: 3.22389
  Sterimol/B4: 4.60966  Sterimol/L: 14.2412 
 
 Surface and Volume Properties
  Accessible surface: 424.401  Positive charged surface: 302.112  Negative charged surface: 122.29  Volume: 200.625
  Hydrophobic surface: 331.916  Hydrophilic surface: 92.485
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.