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


ASINEX-ZINC04975232

 MMsINC code: MMs00419558
Type: Ionized
Formula: C13H23N6+
SMILES:   [NH+]1(CCN(CC1)C(Nc1nc(cc(n1)C)C)=N)CC
InChI:   InChI=1/C13H22N6/c1-4-18-5-7-19(8-6-18)12(14)17-13-15-10(2)9-11(3)16-13/h9H,4-8H2,1-3H3,(H2,14,15,16,17)/p+1

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)=0.210545 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 263.369 g/mol  logS: -2.00389  SlogP: -0.33949  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0549024  Sterimol/B1: 2.40116  Sterimol/B2: 3.9232  Sterimol/B3: 4.83918
  Sterimol/B4: 5.56478  Sterimol/L: 15.8773 
 
 Surface and Volume Properties
  Accessible surface: 533.994  Positive charged surface: 418.766  Negative charged surface: 115.228  Volume: 274.625
  Hydrophobic surface: 399.176  Hydrophilic surface: 134.818
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  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:


MMs00419556
ASINEX-ZINC04975232