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


MAYBRIDGE-ZINC00074552

 MMsINC code: MMs02127850
Type: Neutral
Formula: C13H10ClFN2O2
SMILES:   Clc1cccc(F)c1-c1noc(C)c1C=1OCCN=1
InChI:   InChI=1/C13H10ClFN2O2/c1-7-10(13-16-5-6-18-13)12(17-19-7)11-8(14)3-2-4-9(11)15/h2-4H,5-6H2,1H3

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)=64.8057 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 280.686 g/mol  logS: -4.39441  SlogP: 3.21932  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.107819  Sterimol/B1: 2.70022  Sterimol/B2: 3.05356  Sterimol/B3: 3.75162
  Sterimol/B4: 6.92795  Sterimol/L: 11.6687 
 
 Surface and Volume Properties
  Accessible surface: 463.387  Positive charged surface: 245.256  Negative charged surface: 218.13  Volume: 237.125
  Hydrophobic surface: 422.225  Hydrophilic surface: 41.162
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.