MMsINC Database Search


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MMsINC code: MMs02209314

Type: Neutral
Formula: C₁₅H₁₅F₃N₂O

SMILES:

FC(F)(F)Oc1ccc(cc1)-c1ncc(cn1)CCCC

InChI:

InChI=1/C15H15F3N2O/c1-2-3-4-11-9-19-14(20-10-11)12-5-7-13(8-6-12)21-15(16,17)18/h5-10H,2-4H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.2322 kcal/mol

Physical Properties
Molecular Weight: 296.292 g/mol	logS: -5.86886	SlogP: 4.80467	Reactive groups: 0

Topological Properties
Globularity: 0.0361081	Sterimol/B1: 2.16737	Sterimol/B2: 3.00888	Sterimol/B3: 4.45748
Sterimol/B4: 4.57327	Sterimol/L: 18.75

Surface and Volume Properties
Accessible surface: 527.536	Positive charged surface: 300.06	Negative charged surface: 222.297	Volume: 264.25
Hydrophobic surface: 364.626	Hydrophilic surface: 162.91

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.