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


CHEMDIV-ZINC04678472

 MMsINC code: MMs00941732
Type: Neutral
Formula: C17H16ClFN3+
SMILES:   Clc1ccc(cc1)-c1n(C)c([nH+]c1)NCc1ccc(F)cc1
InChI:   InChI=1/C17H15ClFN3/c1-22-16(13-4-6-14(18)7-5-13)11-21-17(22)20-10-12-2-8-15(19)9-3-12/h2-9,11H,10H2,1H3,(H,20,21)/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)=22.6177 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 316.787 g/mol  logS: -5.44927  SlogP: 4.5364  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0607313  Sterimol/B1: 2.35857  Sterimol/B2: 2.916  Sterimol/B3: 4.46297
  Sterimol/B4: 5.5211  Sterimol/L: 18.7911 
 
 Surface and Volume Properties
  Accessible surface: 569.712  Positive charged surface: 337.036  Negative charged surface: 232.675  Volume: 294.375
  Hydrophobic surface: 485.735  Hydrophilic surface: 83.977
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  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


MMs00941733
CHEMDIV-ZINC04678472