MMsINC Database Search


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MMsINC code: MMs02792110

Type: Neutral
Formula: C₁₄H₈F₃N

SMILES:

FC(F)(F)c1ccccc1-c1ccc(cc1)C#N

InChI:

InChI=1/C14H8F3N/c15-14(16,17)13-4-2-1-3-12(13)11-7-5-10(9-18)6-8-11/h1-8H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.4584 kcal/mol

Physical Properties
Molecular Weight: 247.219 g/mol	logS: -5.21874	SlogP: 4.55558	Reactive groups: 0

Topological Properties
Globularity: 0.0862528	Sterimol/B1: 2.406	Sterimol/B2: 2.56953	Sterimol/B3: 3.56254
Sterimol/B4: 6.09367	Sterimol/L: 14.0906

Surface and Volume Properties
Accessible surface: 422.752	Positive charged surface: 179.33	Negative charged surface: 241.475	Volume: 216.625
Hydrophobic surface: 264.335	Hydrophilic surface: 158.417

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.