MMsINC Database Search


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MMsINC code: MMs02115472

Type: Neutral
Formula: C₁₆H₁₁F₃N₂O

SMILES:

FC(F)(F)c1cc(ccc1)CC=1NC(=O)c2c(N=1)cccc2

InChI:

InChI=1/C16H11F3N2O/c17-16(18,19)11-5-3-4-10(8-11)9-14-20-13-7-2-1-6-12(13)15(22)21-14/h1-8H,9H2,(H,20,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.6696 kcal/mol

Physical Properties
Molecular Weight: 304.271 g/mol	logS: -5.07737	SlogP: 4.03297	Reactive groups: 0

Topological Properties
Globularity: 0.137853	Sterimol/B1: 3.25816	Sterimol/B2: 3.87602	Sterimol/B3: 4.41199
Sterimol/B4: 6.26825	Sterimol/L: 13.2603

Surface and Volume Properties
Accessible surface: 497.01	Positive charged surface: 237.611	Negative charged surface: 259.4	Volume: 257.75
Hydrophobic surface: 318.132	Hydrophilic surface: 178.878

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.