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


ASINEX-ZINC04218630

 MMsINC code: MMs00319127
Type: Tautomer
Formula: C10H18N4
SMILES:   n1n(C2CCN(CC2)CC)c(N)cc1
InChI:   InChI=1/C10H18N4/c1-2-13-7-4-9(5-8-13)14-10(11)3-6-12-14/h3,6,9H,2,4-5,7-8,11H2,1H3

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)=26.3893 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 194.282 g/mol  logS: -0.52455  SlogP: 1.2176  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.126937  Sterimol/B1: 3.01959  Sterimol/B2: 3.26333  Sterimol/B3: 4.03201
  Sterimol/B4: 4.26917  Sterimol/L: 13.6673 
 
 Surface and Volume Properties
  Accessible surface: 419.191  Positive charged surface: 334.861  Negative charged surface: 84.3304  Volume: 204.125
  Hydrophobic surface: 330.065  Hydrophilic surface: 89.126
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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:  
   
Parent related molecule:


MMs00319126
ASINEX-ZINC04218630