MMsINC Database Search


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MMsINC code: MMs02097247

Type: Neutral
Formula: C₁₆H₁₁F₃N₂O₂

SMILES:

FC(F)(F)c1nc(Oc2ccc(OC)cc2)c2c(n1)cccc2

InChI:

InChI=1/C16H11F3N2O2/c1-22-10-6-8-11(9-7-10)23-14-12-4-2-3-5-13(12)20-15(21-14)16(17,18)19/h2-9H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.308 kcal/mol

Physical Properties
Molecular Weight: 320.27 g/mol	logS: -5.16714	SlogP: 4.761	Reactive groups: 0

Topological Properties
Globularity: 0.0620122	Sterimol/B1: 2.78603	Sterimol/B2: 4.42952	Sterimol/B3: 4.43038
Sterimol/B4: 5.86704	Sterimol/L: 16.2124

Surface and Volume Properties
Accessible surface: 522.648	Positive charged surface: 274.42	Negative charged surface: 243.679	Volume: 266.625
Hydrophobic surface: 377.2	Hydrophilic surface: 145.448

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.