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


PUBCHEM-ZINC00539352

 MMsINC code: MMs02700848
Type: Neutral
Formula: C17H12ClFN4
SMILES:   Clc1ccc(cc1)CNc1ncnc2c1[nH]c1c2cc(F)cc1
InChI:   InChI=1/C17H12ClFN4/c18-11-3-1-10(2-4-11)8-20-17-16-15(21-9-22-17)13-7-12(19)5-6-14(13)23-16/h1-7,9,23H,8H2,(H,20,21,22)

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)=33.1763 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 326.762 g/mol  logS: -5.29801  SlogP: 4.7821  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0460673  Sterimol/B1: 2.42094  Sterimol/B2: 4.59372  Sterimol/B3: 4.81667
  Sterimol/B4: 5.80068  Sterimol/L: 17.6757 
 
 Surface and Volume Properties
  Accessible surface: 555.125  Positive charged surface: 285.38  Negative charged surface: 264.209  Volume: 289.125
  Hydrophobic surface: 453.153  Hydrophilic surface: 101.972
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.