MMsINC Database Search


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MMsINC code: MMs00705520

Type: Neutral
Formula: C₁₀H₆F₃NO

SMILES:

FC(F)(F)C(=O)c1c2c([nH]c1)cccc2

InChI:

InChI=1/C10H6F3NO/c11-10(12,13)9(15)7-5-14-8-4-2-1-3-6(7)8/h1-5,14H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.3582 kcal/mol

Physical Properties
Molecular Weight: 213.158 g/mol	logS: -3.06268	SlogP: 3.3328	Reactive groups: 0

Topological Properties
Globularity: 0.0191072	Sterimol/B1: 2.48431	Sterimol/B2: 2.63664	Sterimol/B3: 2.6395
Sterimol/B4: 5.62347	Sterimol/L: 11.6399

Surface and Volume Properties
Accessible surface: 365.092	Positive charged surface: 132.915	Negative charged surface: 226.335	Volume: 168.625
Hydrophobic surface: 186.668	Hydrophilic surface: 178.424

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: no related molecules available.