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


PUBCHEM-ZINC02784750

 MMsINC code: MMs02925577
Type: Neutral
Formula: C13H12ClF2N3
SMILES:   Clc1ccc(cc1)C1Nc2n(ncc2)C(C1)C(F)F
InChI:   InChI=1/C13H12ClF2N3/c14-9-3-1-8(2-4-9)10-7-11(13(15)16)19-12(18-10)5-6-17-19/h1-6,10-11,13,18H,7H2/t10-,11-/m0/s1

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)=71.1863 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 283.709 g/mol  logS: -3.20356  SlogP: 4.5105  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.311417  Sterimol/B1: 3.30789  Sterimol/B2: 4.04815  Sterimol/B3: 4.75214
  Sterimol/B4: 4.89754  Sterimol/L: 11.9302 
 
 Surface and Volume Properties
  Accessible surface: 453.359  Positive charged surface: 231.67  Negative charged surface: 221.688  Volume: 238.125
  Hydrophobic surface: 345.362  Hydrophilic surface: 107.997
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.