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


KEYORGANICS-ZINC04089308

 MMsINC code: MMs02121872
Type: Neutral
Formula: C14H10N6
SMILES:   n12ncc(c1NC(C(C#N)=C2N)c1ccccc1)C#N
InChI:   InChI=1/C14H10N6/c15-6-10-8-18-20-13(17)11(7-16)12(19-14(10)20)9-4-2-1-3-5-9/h1-5,8,12,19H,17H2/t12-/m1/s1

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)=134.666 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 262.276 g/mol  logS: -2.79597  SlogP: 1.66797  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.111416  Sterimol/B1: 3.44478  Sterimol/B2: 4.10681  Sterimol/B3: 5.35128
  Sterimol/B4: 5.8163  Sterimol/L: 13.5393 
 
 Surface and Volume Properties
  Accessible surface: 472.348  Positive charged surface: 266.322  Negative charged surface: 206.026  Volume: 241.75
  Hydrophobic surface: 257.931  Hydrophilic surface: 214.417
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.