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


IBS-ZINC02352945

 MMsINC code: MMs01840961
Type: Neutral
Formula: C17H21ClN5+
SMILES:   Clc1ccc(cc1)-c1c2n(nc1)C(NCC[NH+](C)C)=CC(=N2)C
InChI:   InChI=1/C17H20ClN5/c1-12-10-16(19-8-9-22(2)3)23-17(21-12)15(11-20-23)13-4-6-14(18)7-5-13/h4-7,10-11,19H,8-9H2,1-3H3/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)=95.8105 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 330.843 g/mol  logS: -4.06647  SlogP: 1.842  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0229024  Sterimol/B1: 1.99075  Sterimol/B2: 2.40329  Sterimol/B3: 3.82579
  Sterimol/B4: 8.23848  Sterimol/L: 19.8095 
 
 Surface and Volume Properties
  Accessible surface: 616.569  Positive charged surface: 418.054  Negative charged surface: 198.515  Volume: 326
  Hydrophobic surface: 516.989  Hydrophilic surface: 99.58
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  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


MMs01840962
IBS-ZINC02352945