MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs02632718

Type: Neutral
Formula: C₁₂H₈ClFN₂

SMILES:

Clc1ccc(nc1)\N=C\c1ccc(F)cc1

InChI:

InChI=1/C12H8ClFN2/c13-10-3-6-12(16-8-10)15-7-9-1-4-11(14)5-2-9/h1-8H/b15-7+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.5073 kcal/mol

Physical Properties
Molecular Weight: 234.661 g/mol	logS: -3.39201	SlogP: 3.6247	Reactive groups: 0

Topological Properties
Globularity: 1.22474e-07	Sterimol/B1: 2.097	Sterimol/B2: 2.09892	Sterimol/B3: 2.52315
Sterimol/B4: 5.1263	Sterimol/L: 15.594

Surface and Volume Properties
Accessible surface: 435.542	Positive charged surface: 216.674	Negative charged surface: 218.868	Volume: 208.5
Hydrophobic surface: 400.446	Hydrophilic surface: 35.096

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.