MMsINC Database Search


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

MMsINC code: MMs00851755

Type: Neutral
Formula: C₁₅H₁₁ClF₃N₄+

SMILES:

Clc1ccc(cc1)-c1nc(nc(c1)C(F)(F)F)-n1cc[nH+]c1C

InChI:

InChI=1/C15H10ClF3N4/c1-9-20-6-7-23(9)14-21-12(8-13(22-14)15(17,18)19)10-2-4-11(16)5-3-10/h2-8H,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.8587 kcal/mol

Physical Properties
Molecular Weight: 339.728 g/mol	logS: -5.51841	SlogP: 4.04052	Reactive groups: 0

Topological Properties
Globularity: 0.0287513	Sterimol/B1: 2.6995	Sterimol/B2: 3.03788	Sterimol/B3: 5.44091
Sterimol/B4: 6.00169	Sterimol/L: 15.58

Surface and Volume Properties
Accessible surface: 535.456	Positive charged surface: 266.826	Negative charged surface: 263.236	Volume: 280.5
Hydrophobic surface: 332.726	Hydrophilic surface: 202.73

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 2
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

MMs00851756
CHEMDIV-ZINC00426688