MMsINC Database Search


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MMsINC code: MMs02879333

Type: Neutral
Formula: C₁₆H₁₅F₃N₂O

SMILES:

FC(F)(F)c1cc(NC(=O)NCCc2ccccc2)ccc1

InChI:

InChI=1/C16H15F3N2O/c17-16(18,19)13-7-4-8-14(11-13)21-15(22)20-10-9-12-5-2-1-3-6-12/h1-8,11H,9-10H2,(H2,20,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.8279 kcal/mol

Physical Properties
Molecular Weight: 308.303 g/mol	logS: -4.31411	SlogP: 4.38107	Reactive groups: 0

Topological Properties
Globularity: 0.0431345	Sterimol/B1: 3.17487	Sterimol/B2: 4.02194	Sterimol/B3: 4.03828
Sterimol/B4: 4.09492	Sterimol/L: 18.1944

Surface and Volume Properties
Accessible surface: 551.474	Positive charged surface: 273.786	Negative charged surface: 277.689	Volume: 275
Hydrophobic surface: 380.25	Hydrophilic surface: 171.224

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.