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


ASINEX-ZINC04912790

 MMsINC code: MMs00404137
Type: Neutral
Formula: C12H10N4O2
SMILES:   O=[N+]([O-])c1n(Cc2ccccc2C#N)c(nc1)C
InChI:   InChI=1/C12H10N4O2/c1-9-14-7-12(16(17)18)15(9)8-11-5-3-2-4-10(11)6-13/h2-5,7H,8H2,1H3

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)=57.6683 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 242.238 g/mol  logS: -3.09572  SlogP: 2.2861  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.175718  Sterimol/B1: 2.35201  Sterimol/B2: 2.54369  Sterimol/B3: 4.0242
  Sterimol/B4: 7.29515  Sterimol/L: 11.1171 
 
 Surface and Volume Properties
  Accessible surface: 417.609  Positive charged surface: 205.014  Negative charged surface: 212.595  Volume: 220.5
  Hydrophobic surface: 271.589  Hydrophilic surface: 146.02
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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.