MMsINC Database Search


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MMsINC code: MMs00020332

Type: Neutral
Formula: C₈H₈F₄N+

SMILES:

Fc1ccc(cc1C[NH3+])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/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=21.7909 kcal/mol

Physical Properties
Molecular Weight: 194.151 g/mol	logS: -2.37694	SlogP: 2.1643	Reactive groups: 0

Topological Properties
Globularity: 0.0615323	Sterimol/B1: 2.71507	Sterimol/B2: 2.97541	Sterimol/B3: 3.27584
Sterimol/B4: 4.6651	Sterimol/L: 10.9107

Surface and Volume Properties
Accessible surface: 350.647	Positive charged surface: 173.939	Negative charged surface: 176.708	Volume: 153.875
Hydrophobic surface: 174.332	Hydrophilic surface: 176.315

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 0	Basic groups: 1
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

MMs00020333
ALFAAESAR-ZINC00157349