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


MDPI-ZINC04262762

 MMsINC code: MMs02184926
Type: Neutral
Formula: C15H9Cl3N5+
SMILES:   Clc1cc(Cl)cc(Cl)c1N\N=C(\C#N)/c1[nH+]c2c([nH]1)cccc2
InChI:   InChI=1/C15H8Cl3N5/c16-8-5-9(17)14(10(18)6-8)23-22-13(7-19)15-20-11-3-1-2-4-12(11)21-15/h1-6,23H,(H,20,21)/p+1/b22-13+

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)=86.0616 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 365.631 g/mol  logS: -6.11308  SlogP: 4.28198  Reactive groups: 0
 
 Topological Properties
  Globularity: 1.87865e-08  Sterimol/B1: 2.09747  Sterimol/B2: 2.09836  Sterimol/B3: 2.79821
  Sterimol/B4: 7.56456  Sterimol/L: 17.5897 
 
 Surface and Volume Properties
  Accessible surface: 561.886  Positive charged surface: 226.264  Negative charged surface: 335.622  Volume: 302.375
  Hydrophobic surface: 424.876  Hydrophilic surface: 137.01
 
 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


MMs02184927
MDPI-ZINC04262762