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


APOLLO-ZINC02243384

 MMsINC code: MMs00051266
Type: Tautomer
Formula: C14H13F4N3
SMILES:   Fc1c2nc(cc(N3CCNCC3)c2ccc1)C(F)(F)F
InChI:   InChI=1/C14H13F4N3/c15-10-3-1-2-9-11(21-6-4-19-5-7-21)8-12(14(16,17)18)20-13(9)10/h1-3,8,19H,4-7H2

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)=148.26 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 299.271 g/mol  logS: -3.32106  SlogP: 3.1138  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.129432  Sterimol/B1: 2.55113  Sterimol/B2: 3.56109  Sterimol/B3: 3.61498
  Sterimol/B4: 8.57664  Sterimol/L: 12.6509 
 
 Surface and Volume Properties
  Accessible surface: 478.091  Positive charged surface: 267.23  Negative charged surface: 206.402  Volume: 246.375
  Hydrophobic surface: 315.181  Hydrophilic surface: 162.91
 
 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:


MMs00051265
APOLLO-ZINC02243384