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


NCID-ZINC01703634

 MMsINC code: MMs02332656
Type: Neutral
Formula: C19H14Cl2N5+
SMILES:   Clc1ccc(cc1)-c1nc2[nH+]c(N)cc(Nc3ccc(Cl)cc3)c2nc1
InChI:   InChI=1/C19H13Cl2N5/c20-12-3-1-11(2-4-12)16-10-23-18-15(9-17(22)26-19(18)25-16)24-14-7-5-13(21)6-8-14/h1-10H,(H3,22,24,25,26)/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)=97.4565 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 383.262 g/mol  logS: -6.62739  SlogP: 4.7435  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.022323  Sterimol/B1: 2.26014  Sterimol/B2: 2.82023  Sterimol/B3: 3.53352
  Sterimol/B4: 7.65929  Sterimol/L: 20.8792 
 
 Surface and Volume Properties
  Accessible surface: 626.313  Positive charged surface: 324.634  Negative charged surface: 297.888  Volume: 339.75
  Hydrophobic surface: 479.96  Hydrophilic surface: 146.353
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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: 0  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules


MMs02332657
NCID-ZINC01703634