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


APOLLO-ZINC01023854

 MMsINC code: MMs00048962
Type: Neutral
Formula: C10H6ClFN4
SMILES:   Clc1cc(-n2ncc(C#N)c2N)ccc1F
InChI:   InChI=1/C10H6ClFN4/c11-8-3-7(1-2-9(8)12)16-10(14)6(4-13)5-15-16/h1-3,5H,14H2

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)=74.9399 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 236.637 g/mol  logS: -2.95113  SlogP: 2.11868  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0302188  Sterimol/B1: 2.18437  Sterimol/B2: 2.4475  Sterimol/B3: 3.13799
  Sterimol/B4: 6.05607  Sterimol/L: 13.3887 
 
 Surface and Volume Properties
  Accessible surface: 410.06  Positive charged surface: 180.108  Negative charged surface: 229.953  Volume: 195.5
  Hydrophobic surface: 274.779  Hydrophilic surface: 135.281
 
 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:  
   

Ions/Tautomers related molecules: no related molecules available.