MMsINC Database Search


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MMsINC code: MMs00851739

Type: Neutral
Formula: C₁₄H₉F₄N₄+

SMILES:

Fc1ccc(cc1)-c1nc(nc(c1)C(F)(F)F)-n1cc[nH+]c1

InChI:

InChI=1/C14H8F4N4/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/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.3948 kcal/mol

Physical Properties
Molecular Weight: 309.246 g/mol	logS: -5.08681	SlogP: 3.2178	Reactive groups: 0

Topological Properties
Globularity: 0.0345226	Sterimol/B1: 2.10785	Sterimol/B2: 3.74301	Sterimol/B3: 5.32979
Sterimol/B4: 5.61778	Sterimol/L: 14.5506

Surface and Volume Properties
Accessible surface: 495.659	Positive charged surface: 273.811	Negative charged surface: 217.977	Volume: 251.125
Hydrophobic surface: 259.604	Hydrophilic surface: 236.055

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

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Ions/Tautomers related molecules

MMs00851740
CHEMDIV-ZINC00426657