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


MAYBRIDGE-ZINC03128984

 MMsINC code: MMs02161041
Type: Neutral
Formula: C13H11ClF6N5+
SMILES:   Clc1cc(c[nH+]c1NCCNc1nc(ccn1)C(F)(F)F)C(F)(F)F
InChI:   InChI=1/C13H10ClF6N5/c14-8-5-7(12(15,16)17)6-24-10(8)21-3-4-23-11-22-2-1-9(25-11)13(18,19)20/h1-2,5-6H,3-4H2,(H,21,24)(H,22,23,25)/p+1

Download   format file 
Drug Similarity  |  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)=49.4306 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 386.707 g/mol  logS: -4.30578  SlogP: 4.1287  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00958971  Sterimol/B1: 2.57685  Sterimol/B2: 2.76223  Sterimol/B3: 4.30775
  Sterimol/B4: 5.1663  Sterimol/L: 18.2918 
 
 Surface and Volume Properties
  Accessible surface: 581.633  Positive charged surface: 265.762  Negative charged surface: 315.87  Volume: 284.375
  Hydrophobic surface: 268.352  Hydrophilic surface: 313.281
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 2
  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


MMs02161042
MAYBRIDGE-ZINC03128984