MMsINC Database Search


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MMsINC code: MMs03377698

Type: Neutral
Formula: C₁₄H₁₂F₃N

SMILES:

FC(F)(F)c1ccccc1-c1ccccc1CN

InChI:

InChI=1/C14H12F3N/c15-14(16,17)13-8-4-3-7-12(13)11-6-2-1-5-10(11)9-18/h1-8H,9,18H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.6183 kcal/mol

Physical Properties
Molecular Weight: 251.251 g/mol	logS: -4.53273	SlogP: 4.409	Reactive groups: 0

Topological Properties
Globularity: 0.28815	Sterimol/B1: 3.3957	Sterimol/B2: 3.81236	Sterimol/B3: 4.23724
Sterimol/B4: 4.84932	Sterimol/L: 12.1234

Surface and Volume Properties
Accessible surface: 422.763	Positive charged surface: 217.368	Negative charged surface: 204.267	Volume: 221.75
Hydrophobic surface: 296.744	Hydrophilic surface: 126.019

Pharmacophoric Properties
Hydrogen bond donors: 1	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

MMs03377699
PUBCHEM-ZINC05764211