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MMsINC code: MMs00501531

Type: Neutral
Formula: C₁₂H₁₃F₃N₂O

SMILES:

FC(F)(F)Oc1cc2c([nH]c(C)c2CCN)cc1

InChI:

InChI=1/C12H13F3N2O/c1-7-9(4-5-16)10-6-8(18-12(13,14)15)2-3-11(10)17-7/h2-3,6,17H,4-5,16H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.5528 kcal/mol

Physical Properties
Molecular Weight: 258.243 g/mol	logS: -2.90389	SlogP: 3.29599	Reactive groups: 0

Topological Properties
Globularity: 0.04822	Sterimol/B1: 2.50288	Sterimol/B2: 2.65569	Sterimol/B3: 2.9017
Sterimol/B4: 6.75453	Sterimol/L: 12.6851

Surface and Volume Properties
Accessible surface: 453.673	Positive charged surface: 243.578	Negative charged surface: 205.1	Volume: 220.375
Hydrophobic surface: 239.272	Hydrophilic surface: 214.401

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs00501532
CHEMBLOCK-ZINC00140731