MMsINC Database Search


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MMsINC code: MMs02100723

Type: Neutral
Formula: C₁₉H₁₃F₃N₂O₂

SMILES:

FC(F)(F)c1cc(N2C(=O)C(CC2=O)c2c3c([nH]c2)cccc3)ccc1

InChI:

InChI=1/C19H13F3N2O2/c20-19(21,22)11-4-3-5-12(8-11)24-17(25)9-14(18(24)26)15-10-23-16-7-2-1-6-13(15)16/h1-8,10,14,23H,9H2/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.5189 kcal/mol

Physical Properties
Molecular Weight: 358.319 g/mol	logS: -4.94943	SlogP: 4.5453	Reactive groups: 0

Topological Properties
Globularity: 0.0672845	Sterimol/B1: 2.15094	Sterimol/B2: 2.73338	Sterimol/B3: 5.44888
Sterimol/B4: 5.79072	Sterimol/L: 17.3141

Surface and Volume Properties
Accessible surface: 561.141	Positive charged surface: 237.186	Negative charged surface: 318.671	Volume: 303.25
Hydrophobic surface: 348.004	Hydrophilic surface: 213.137

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.