MMsINC Database Search


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MMsINC code: MMs00527762

Type: Neutral
Formula: C₁₅H₉F₃N₂O₃

SMILES:

FC(F)(F)C(=O)Nc1cc2c(Oc3c(NC2=O)cccc3)cc1

InChI:

InChI=1/C15H9F3N2O3/c16-15(17,18)14(22)19-8-5-6-11-9(7-8)13(21)20-10-3-1-2-4-12(10)23-11/h1-7H,(H,19,22)(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=122.264 kcal/mol

Physical Properties
Molecular Weight: 322.242 g/mol	logS: -4.77716	SlogP: 3.9653	Reactive groups: 0

Topological Properties
Globularity: 0.0918843	Sterimol/B1: 2.17867	Sterimol/B2: 3.41319	Sterimol/B3: 5.13322
Sterimol/B4: 5.21094	Sterimol/L: 14.2948

Surface and Volume Properties
Accessible surface: 496.621	Positive charged surface: 215.157	Negative charged surface: 281.464	Volume: 251.75
Hydrophobic surface: 275.255	Hydrophilic surface: 221.366

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: no related molecules available.