MMsINC Database Search


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MMsINC code: MMs02337889

Type: Neutral
Formula: C₁₅H₉F₃N₂O₂

SMILES:

FC(F)(F)C(=O)Nc1cc2NC(=O)c3c(-c2cc1)cccc3

InChI:

InChI=1/C15H9F3N2O2/c16-15(17,18)14(22)19-8-5-6-10-9-3-1-2-4-11(9)13(21)20-12(10)7-8/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)=100.746 kcal/mol

Physical Properties
Molecular Weight: 306.243 g/mol	logS: -5.42083	SlogP: 3.84	Reactive groups: 0

Topological Properties
Globularity: 0.0113726	Sterimol/B1: 2.47078	Sterimol/B2: 2.70311	Sterimol/B3: 2.70404
Sterimol/B4: 6.61666	Sterimol/L: 15.3642

Surface and Volume Properties
Accessible surface: 476.954	Positive charged surface: 192.267	Negative charged surface: 273.872	Volume: 245.875
Hydrophobic surface: 253.315	Hydrophilic surface: 223.639

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.