MMsINC Database Search


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MMsINC code: MMs02816990

Type: Neutral
Formula: C₁₉H₁₅F₃N₂O

SMILES:

FC(F)(F)COc1cc2c3c([nH]c2cc1)c(c1c(cncc1)c3C)C

InChI:

InChI=1/C19H15F3N2O/c1-10-15-8-23-6-5-13(15)11(2)18-17(10)14-7-12(3-4-16(14)24-18)25-9-19(20,21)22/h3-8,24H,9H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.346 kcal/mol

Physical Properties
Molecular Weight: 344.336 g/mol	logS: -5.90896	SlogP: 5.84714	Reactive groups: 0

Topological Properties
Globularity: 0.0118685	Sterimol/B1: 2.29909	Sterimol/B2: 2.63261	Sterimol/B3: 2.64473
Sterimol/B4: 7.39067	Sterimol/L: 17.4712

Surface and Volume Properties
Accessible surface: 547.555	Positive charged surface: 273.324	Negative charged surface: 251.14	Volume: 300
Hydrophobic surface: 398.462	Hydrophilic surface: 149.093

Pharmacophoric Properties
Hydrogen bond donors: 1	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.