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


ASINEX-ZINC02028705

 MMsINC code: MMs00260948
Type: Neutral
Formula: C9H13ClFN4+
SMILES:   Clc1nc(N2CC[NH+](CC2)C)c(F)cn1
InChI:   InChI=1/C9H12ClFN4/c1-14-2-4-15(5-3-14)8-7(11)6-12-9(10)13-8/h6H,2-5H2,1H3/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)=62.63 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 231.682 g/mol  logS: -2.17976  SlogP: -0.3962  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0871873  Sterimol/B1: 2.52771  Sterimol/B2: 3.9672  Sterimol/B3: 4.03377
  Sterimol/B4: 4.82925  Sterimol/L: 12.1035 
 
 Surface and Volume Properties
  Accessible surface: 415.442  Positive charged surface: 297.22  Negative charged surface: 118.223  Volume: 204.5
  Hydrophobic surface: 324.585  Hydrophilic surface: 90.857
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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:  
   

Ions/Tautomers related molecules


MMs00260949
ASINEX-ZINC02028705