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


ENAMINE-ZINC00045532

 MMsINC code: MMs01222489
Type: Tautomer
Formula: C13H16FN3
SMILES:   Fc1ccc(cc1)\C=N\NC1=NCCCCC1
InChI:   InChI=1/C13H16FN3/c14-12-7-5-11(6-8-12)10-16-17-13-4-2-1-3-9-15-13/h5-8,10H,1-4,9H2,(H,15,17)/b16-10+

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)=55.4674 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 233.29 g/mol  logS: -2.79607  SlogP: 2.7217  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0363482  Sterimol/B1: 2.65426  Sterimol/B2: 2.83569  Sterimol/B3: 3.19546
  Sterimol/B4: 5.33779  Sterimol/L: 14.8573 
 
 Surface and Volume Properties
  Accessible surface: 474.158  Positive charged surface: 318.448  Negative charged surface: 155.71  Volume: 232.75
  Hydrophobic surface: 418.298  Hydrophilic surface: 55.86
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  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:  
   
Parent related molecule:


MMs01222488
ENAMINE-ZINC00045532