MMsINC Database Search


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MMsINC code: MMs03454889

Type: Neutral
Formula: C₁₆H₁₃F₃N₂O₂

SMILES:

FC(F)(F)c1ccccc1\C=N\NC(=O)c1cccc(C)c1O

InChI:

InChI=1/C16H13F3N2O2/c1-10-5-4-7-12(14(10)22)15(23)21-20-9-11-6-2-3-8-13(11)16(17,18)19/h2-9,22H,1H3,(H,21,23)/b20-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.386 kcal/mol

Physical Properties
Molecular Weight: 322.286 g/mol	logS: -4.39322	SlogP: 3.79482	Reactive groups: 0

Topological Properties
Globularity: 0.00731449	Sterimol/B1: 2.626	Sterimol/B2: 2.64971	Sterimol/B3: 3.40316
Sterimol/B4: 5.79018	Sterimol/L: 17.0852

Surface and Volume Properties
Accessible surface: 526.023	Positive charged surface: 271.748	Negative charged surface: 254.275	Volume: 273.75
Hydrophobic surface: 363.714	Hydrophilic surface: 162.309

Pharmacophoric Properties
Hydrogen bond donors: 2	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.