MMsINC Database Search


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MMsINC code: MMs00047049

Type: Neutral
Formula: C₁₅H₁₃F₃N₂O

SMILES:

FC(F)(F)c1ccncc1C(=O)N(CC)c1ccccc1

InChI:

InChI=1/C15H13F3N2O/c1-2-20(11-6-4-3-5-7-11)14(21)12-10-19-9-8-13(12)15(16,17)18/h3-10H,2H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=132.799 kcal/mol

Physical Properties
Molecular Weight: 294.276 g/mol	logS: -3.3745	SlogP: 4.0786	Reactive groups: 0

Topological Properties
Globularity: 0.0608052	Sterimol/B1: 2.44085	Sterimol/B2: 2.50542	Sterimol/B3: 3.58063
Sterimol/B4: 7.11188	Sterimol/L: 13.8612

Surface and Volume Properties
Accessible surface: 471.059	Positive charged surface: 247.43	Negative charged surface: 223.63	Volume: 253.25
Hydrophobic surface: 338.271	Hydrophilic surface: 132.788

Pharmacophoric Properties
Hydrogen bond donors: 0	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.