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


IBS-ZINC00138298

 MMsINC code: MMs01730638
Type: Tautomer
Formula: C16H18N8
SMILES:   n1c2c(nc(C#N)c1C#N)n(CCCN(CC)CC)c(N)c2C#N
InChI:   InChI=1/C16H18N8/c1-3-23(4-2)6-5-7-24-15(20)11(8-17)14-16(24)22-13(10-19)12(9-18)21-14/h3-7,20H2,1-2H3

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)=73.2845 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 322.376 g/mol  logS: -2.87578  SlogP: 1.62685  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0865149  Sterimol/B1: 2.32453  Sterimol/B2: 4.22399  Sterimol/B3: 5.17611
  Sterimol/B4: 7.76092  Sterimol/L: 16.1377 
 
 Surface and Volume Properties
  Accessible surface: 608.434  Positive charged surface: 383.287  Negative charged surface: 225.147  Volume: 315.875
  Hydrophobic surface: 247.096  Hydrophilic surface: 361.338
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  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:  
   
Parent related molecule:


MMs01730637
IBS-ZINC00138298