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


PUBCHEM-ZINC04189497

 MMsINC code: MMs03097699
Type: Neutral
Formula: C5H5ClFN3
SMILES:   Clc1nc(NC)c(F)cn1
InChI:   InChI=1/C5H5ClFN3/c1-8-4-3(7)2-9-5(6)10-4/h2H,1H3,(H,8,9,10)

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)=17.0715 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 161.567 g/mol  logS: -2.02647  SlogP: 1.3108  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0256045  Sterimol/B1: 2.37481  Sterimol/B2: 2.3753  Sterimol/B3: 4.2844
  Sterimol/B4: 4.92892  Sterimol/L: 9.52194 
 
 Surface and Volume Properties
  Accessible surface: 314.019  Positive charged surface: 187.469  Negative charged surface: 126.551  Volume: 130.125
  Hydrophobic surface: 255.905  Hydrophilic surface: 58.114
 
 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.