MMsINC Database Search


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

ALFAAESAR-ZINC00153745

MMsINC code: MMs00019962

Type: Tautomer
Formula: C₆H₆F₃N₂+

SMILES:

FC(F)(F)c1ccc([nH+]c1)N

InChI:

InChI=1/C6H5F3N2/c7-6(8,9)4-1-2-5(10)11-3-4/h1-3H,(H2,10,11)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=21.2612 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 163.122 g/mol	logS: -1.19104	SlogP: 1.4132	Reactive groups: 0

Topological Properties
Globularity: 0.0283892	Sterimol/B1: 2.16765	Sterimol/B2: 2.43567	Sterimol/B3: 2.76774
Sterimol/B4: 4.8616	Sterimol/L: 9.67504

Surface and Volume Properties
Accessible surface: 310.321	Positive charged surface: 162.405	Negative charged surface: 147.915	Volume: 126.25
Hydrophobic surface: 93.153	Hydrophilic surface: 217.168

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

Parent related molecule:

MMs00019961
ALFAAESAR-ZINC00153745