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


PUBCHEM-ZINC04699631

 MMsINC code: MMs03159557
Type: Neutral
Formula: C18H15Cl3N3O+
SMILES:   Clc1cc(ccc1Cl)C(=O)C[n+]1cc(n(C)c1N)-c1ccc(Cl)cc1
InChI:   InChI=1/C18H14Cl3N3O/c1-23-16(11-2-5-13(19)6-3-11)9-24(18(23)22)10-17(25)12-4-7-14(20)15(21)8-12/h2-9,22H,10H2,1H3/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)=60.5489 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 395.697 g/mol  logS: -6.77265  SlogP: 5.0305  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0659986  Sterimol/B1: 2.39619  Sterimol/B2: 4.04012  Sterimol/B3: 4.3286
  Sterimol/B4: 7.44004  Sterimol/L: 19.6326 
 
 Surface and Volume Properties
  Accessible surface: 614.288  Positive charged surface: 285.693  Negative charged surface: 328.594  Volume: 338.375
  Hydrophobic surface: 496.935  Hydrophilic surface: 117.353
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 3
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.