MMsINC Database Search


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

MMsINC code: MMs02791351

Type: Neutral
Formula: C₁₄H₈F₃N

SMILES:

FC(F)(F)c1cc(ccc1)-c1ccccc1C#N

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.004 kcal/mol

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

Topological Properties
Globularity: 0.0784979	Sterimol/B1: 2.941	Sterimol/B2: 3.37294	Sterimol/B3: 3.41921
Sterimol/B4: 5.69363	Sterimol/L: 12.7862

Surface and Volume Properties
Accessible surface: 433.622	Positive charged surface: 163.218	Negative charged surface: 265.97	Volume: 215.5
Hydrophobic surface: 267.534	Hydrophilic surface: 166.088

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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.