MMsINC Database Search


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MMsINC code: MMs03167400

Type: Neutral
Formula: C₁₄H₁₁F₃N₂O₂

SMILES:

FC(F)(F)c1ccc(Oc2ccc(cc2)/C(=N/O)/C)nc1

InChI:

InChI=1/C14H11F3N2O2/c1-9(19-20)10-2-5-12(6-3-10)21-13-7-4-11(8-18-13)14(15,16)17/h2-8,20H,1H3/b19-9-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.3444 kcal/mol

Physical Properties
Molecular Weight: 296.248 g/mol	logS: -3.40475	SlogP: 4.4024	Reactive groups: 0

Topological Properties
Globularity: 0.103541	Sterimol/B1: 2.38446	Sterimol/B2: 4.12618	Sterimol/B3: 4.22072
Sterimol/B4: 5.09498	Sterimol/L: 15.4869

Surface and Volume Properties
Accessible surface: 501.808	Positive charged surface: 255.683	Negative charged surface: 246.124	Volume: 249.75
Hydrophobic surface: 318.054	Hydrophilic surface: 183.754

Pharmacophoric Properties
Hydrogen bond donors: 1	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.