MMsINC Database Search


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MMsINC code: MMs02148227

Type: Neutral
Formula: C₁₄H₉F₆N₃O₂

SMILES:

FC(F)(F)c1cc(ncc1)NC(=O)Nc1ccc(OC(F)(F)F)cc1

InChI:

InChI=1/C14H9F6N3O2/c15-13(16,17)8-5-6-21-11(7-8)23-12(24)22-9-1-3-10(4-2-9)25-14(18,19)20/h1-7H,(H2,21,22,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.2296 kcal/mol

Physical Properties
Molecular Weight: 365.233 g/mol	logS: -4.55105	SlogP: 5.3744	Reactive groups: 0

Topological Properties
Globularity: 0.0187028	Sterimol/B1: 2.097	Sterimol/B2: 3.75288	Sterimol/B3: 3.9995
Sterimol/B4: 4.46732	Sterimol/L: 18.3197

Surface and Volume Properties
Accessible surface: 537.898	Positive charged surface: 220.175	Negative charged surface: 317.723	Volume: 267.25
Hydrophobic surface: 241.102	Hydrophilic surface: 296.796

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.