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


KEYORGANICS-ZINC01386016

 MMsINC code: MMs02096337
Type: Neutral
Formula: C19H14Cl2N3+
SMILES:   Clc1ncccc1-c1[nH+]c2c(n1Cc1ccc(Cl)cc1)cccc2
InChI:   InChI=1/C19H13Cl2N3/c20-14-9-7-13(8-10-14)12-24-17-6-2-1-5-16(17)23-19(24)15-4-3-11-22-18(15)21/h1-11H,12H2/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)=55.6058 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 355.248 g/mol  logS: -6.64946  SlogP: 5.1389  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.181423  Sterimol/B1: 4.19193  Sterimol/B2: 4.26746  Sterimol/B3: 4.80813
  Sterimol/B4: 6.20001  Sterimol/L: 13.3138 
 
 Surface and Volume Properties
  Accessible surface: 544  Positive charged surface: 283.731  Negative charged surface: 260.269  Volume: 322.25
  Hydrophobic surface: 488.066  Hydrophilic surface: 55.934
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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: 1  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules


MMs02096338
KEYORGANICS-ZINC01386016