MMsINC Database Search


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MMsINC code: MMs02818206

Type: Neutral
Formula: C₁₃H₁₂F₃NO₂

SMILES:

FC(F)(F)c1nc2c(c(c1)C)c(OC)ccc2OC

InChI:

InChI=1/C13H12F3NO2/c1-7-6-10(13(14,15)16)17-12-9(19-3)5-4-8(18-2)11(7)12/h4-6H,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=115.06 kcal/mol

Physical Properties
Molecular Weight: 271.238 g/mol	logS: -3.75757	SlogP: 3.89072	Reactive groups: 0

Topological Properties
Globularity: 0.0375506	Sterimol/B1: 2.09391	Sterimol/B2: 2.50576	Sterimol/B3: 2.82852
Sterimol/B4: 9.6222	Sterimol/L: 11.5227

Surface and Volume Properties
Accessible surface: 452.554	Positive charged surface: 270.55	Negative charged surface: 176.997	Volume: 228.25
Hydrophobic surface: 324.044	Hydrophilic surface: 128.51

Pharmacophoric Properties
Hydrogen bond donors: 0	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.