MMsINC Database Search


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MMsINC code: MMs00020598

Type: Neutral
Formula: C₆H₄F₃N

SMILES:

FC(F)(F)c1ccncc1

InChI:

InChI=1/C6H4F3N/c7-6(8,9)5-1-3-10-4-2-5/h1-4H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=29.7679 kcal/mol

Physical Properties
Molecular Weight: 147.099 g/mol	logS: -1.18329	SlogP: 2.4119	Reactive groups: 0

Topological Properties
Globularity: 0.0618132	Sterimol/B1: 2.15719	Sterimol/B2: 2.43082	Sterimol/B3: 2.81351
Sterimol/B4: 4.81379	Sterimol/L: 8.07752

Surface and Volume Properties
Accessible surface: 282.978	Positive charged surface: 133.078	Negative charged surface: 149.899	Volume: 112.5
Hydrophobic surface: 162.17	Hydrophilic surface: 120.808

Pharmacophoric Properties
Hydrogen bond donors: 0	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

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Ions/Tautomers related molecules: no related molecules available.