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


ENAMINE-ZINC02304948

 MMsINC code: MMs01249657
Type: Neutral
Formula: C16H17ClF3N4+
SMILES:   Clc1ccc(cc1)-c1nc(nc(c1)C(F)(F)F)N1CC[NH+](CC1)C
InChI:   InChI=1/C16H16ClF3N4/c1-23-6-8-24(9-7-23)15-21-13(10-14(22-15)16(18,19)20)11-2-4-12(17)5-3-11/h2-5,10H,6-9H2,1H3/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)=74.7014 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 357.787 g/mol  logS: -5.17817  SlogP: 2.462  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0403026  Sterimol/B1: 2.80674  Sterimol/B2: 3.63455  Sterimol/B3: 4.1676
  Sterimol/B4: 7.83007  Sterimol/L: 16.2335 
 
 Surface and Volume Properties
  Accessible surface: 586.629  Positive charged surface: 331.017  Negative charged surface: 251.15  Volume: 308.5
  Hydrophobic surface: 402.283  Hydrophilic surface: 184.346
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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


MMs01249658
ENAMINE-ZINC02304948