MMsINC Database Search


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MMsINC code: MMs02147261

Type: Neutral
Formula: C₁₃H₁₀F₃NO₂

SMILES:

FC(F)(F)c1ccc(Oc2ccc(OC)cc2)nc1

InChI:

InChI=1/C13H10F3NO2/c1-18-10-3-5-11(6-4-10)19-12-7-2-9(8-17-12)13(14,15)16/h2-8H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.648 kcal/mol

Physical Properties
Molecular Weight: 269.222 g/mol	logS: -3.32764	SlogP: 4.2128	Reactive groups: 0

Topological Properties
Globularity: 0.0727766	Sterimol/B1: 2.65127	Sterimol/B2: 3.13492	Sterimol/B3: 4.43282
Sterimol/B4: 5.06037	Sterimol/L: 15.1759

Surface and Volume Properties
Accessible surface: 470.011	Positive charged surface: 256.792	Negative charged surface: 213.219	Volume: 224.75
Hydrophobic surface: 347.902	Hydrophilic surface: 122.109

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.