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MMsINC code: MMs03144539

Type: Tautomer
Formula: C₁₈H₁₇F₃N₂O₂

SMILES:

FC(F)(F)/C(/NCc1ccccc1)=C\C(=O)C=1C(=O)NC(=CC=1C)C

InChI:

InChI=1/C18H17F3N2O2/c1-11-8-12(2)23-17(25)16(11)14(24)9-15(18(19,20)21)22-10-13-6-4-3-5-7-13/h3-9,22H,10H2,1-2H3,(H,23,25)/b15-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=117.732 kcal/mol

Physical Properties
Molecular Weight: 350.34 g/mol	logS: -4.85704	SlogP: 3.8279	Reactive groups: 1

Topological Properties
Globularity: 0.0481081	Sterimol/B1: 2.27	Sterimol/B2: 3.31047	Sterimol/B3: 4.42952
Sterimol/B4: 6.56079	Sterimol/L: 17.8332

Surface and Volume Properties
Accessible surface: 572.924	Positive charged surface: 299.894	Negative charged surface: 273.03	Volume: 308.875
Hydrophobic surface: 411.921	Hydrophilic surface: 161.003

Pharmacophoric Properties
Hydrogen bond donors: 2	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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Parent related molecule:

MMs03144538
PUBCHEM-ZINC04641169