MMsINC Database Search


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MMsINC code: MMs00487498

Type: Neutral
Formula: C₁₄H₁₂F₃NO

SMILES:

FC(F)(F)c1cc(NCc2ccccc2O)ccc1

InChI:

InChI=1/C14H12F3NO/c15-14(16,17)11-5-3-6-12(8-11)18-9-10-4-1-2-7-13(10)19/h1-8,18-19H,9H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.0319 kcal/mol

Physical Properties
Molecular Weight: 267.25 g/mol	logS: -3.64384	SlogP: 4.601	Reactive groups: 0

Topological Properties
Globularity: 0.0879549	Sterimol/B1: 2.39301	Sterimol/B2: 4.08384	Sterimol/B3: 4.27872
Sterimol/B4: 5.24218	Sterimol/L: 14.8575

Surface and Volume Properties
Accessible surface: 473.117	Positive charged surface: 218.12	Negative charged surface: 254.998	Volume: 233
Hydrophobic surface: 314.223	Hydrophilic surface: 158.894

Pharmacophoric Properties
Hydrogen bond donors: 2	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.