MMsINC Database Search


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

MMsINC code: MMs02888443

Type: Neutral
Formula: C₁₄H₈ClF₃N₄

SMILES:

Clc1ccc(cc1)-c1nc(nc(c1)C(F)(F)F)-n1ccnc1

InChI:

InChI=1/C14H8ClF3N4/c15-10-3-1-9(2-4-10)11-7-12(14(16,17)18)21-13(20-11)22-6-5-19-8-22/h1-8H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.5531 kcal/mol

Physical Properties
Molecular Weight: 324.693 g/mol	logS: -5.55051	SlogP: 4.313	Reactive groups: 0

Topological Properties
Globularity: 0.00855808	Sterimol/B1: 2.15308	Sterimol/B2: 2.81749	Sterimol/B3: 3.24383
Sterimol/B4: 7.29047	Sterimol/L: 15.5427

Surface and Volume Properties
Accessible surface: 506.775	Positive charged surface: 206.796	Negative charged surface: 294.443	Volume: 256.5
Hydrophobic surface: 334.435	Hydrophilic surface: 172.34

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.