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ALFAAESAR-ZINC00157349

MMsINC code: MMs00020333

Type: Tautomer
Formula: C₈H₇F₄N

SMILES:

Fc1ccc(cc1CN)C(F)(F)F

InChI:

InChI=1/C8H7F4N/c9-7-2-1-6(8(10,11)12)3-5(7)4-13/h1-3H,4,13H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.4022 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 193.143 g/mol	logS: -2.40133	SlogP: 2.8811	Reactive groups: 0

Topological Properties
Globularity: 0.0866929	Sterimol/B1: 2.69241	Sterimol/B2: 2.84059	Sterimol/B3: 3.38579
Sterimol/B4: 4.67063	Sterimol/L: 10.5626

Surface and Volume Properties
Accessible surface: 345.234	Positive charged surface: 156.339	Negative charged surface: 188.895	Volume: 150.25
Hydrophobic surface: 169.262	Hydrophilic surface: 175.972

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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:

Parent related molecule:

MMs00020332
ALFAAESAR-ZINC00157349