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


NCID-ZINC04962551

 MMsINC code: MMs02419255
Type: Neutral
Formula: C15H19ClF3N6+
SMILES:   Clc1ccc(cc1)-c1n[nH]c(C(F)(F)F)c1N=NN(CC[NH+](C)C)C
InChI:   InChI=1/C15H18ClF3N6/c1-24(2)8-9-25(3)23-21-13-12(10-4-6-11(16)7-5-10)20-22-14(13)15(17,18)19/h4-7H,8-9H2,1-3H3,(H,20,22)/p+1/b23-21+

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)=50.8689 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 375.806 g/mol  logS: -3.87517  SlogP: 3.1354  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0397706  Sterimol/B1: 2.61193  Sterimol/B2: 3.81319  Sterimol/B3: 5.63168
  Sterimol/B4: 6.03389  Sterimol/L: 17.081 
 
 Surface and Volume Properties
  Accessible surface: 608.498  Positive charged surface: 371.664  Negative charged surface: 236.834  Volume: 325.125
  Hydrophobic surface: 406.355  Hydrophilic surface: 202.143
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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


MMs02419256
NCID-ZINC04962551