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


PUBCHEM-ZINC02783498

 MMsINC code: MMs02925185
Type: Neutral
Formula: C14H11ClF2N4
SMILES:   Clc1ccc(cc1)C1Nc2n(ncc2C#N)C(C1)C(F)F
InChI:   InChI=1/C14H11ClF2N4/c15-10-3-1-8(2-4-10)11-5-12(13(16)17)21-14(20-11)9(6-18)7-19-21/h1-4,7,11-13,20H,5H2/t11-,12-/m1/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)=94.8122 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 308.719 g/mol  logS: -3.55449  SlogP: 4.38218  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.107513  Sterimol/B1: 2.15565  Sterimol/B2: 4.19251  Sterimol/B3: 4.29873
  Sterimol/B4: 6.8329  Sterimol/L: 14.7488 
 
 Surface and Volume Properties
  Accessible surface: 494.2  Positive charged surface: 242.478  Negative charged surface: 251.721  Volume: 257.75
  Hydrophobic surface: 330.481  Hydrophilic surface: 163.719
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.