MMsINC Database Search


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MMsINC code: MMs02111236

Type: Neutral
Formula: C₁₅H₉F₃N₂O₃

SMILES:

FC(F)(F)c1nc2Oc3c(cccc3)C(=O)c2cc1C(=O)NC

InChI:

InChI=1/C15H9F3N2O3/c1-19-13(22)9-6-8-11(21)7-4-2-3-5-10(7)23-14(8)20-12(9)15(16,17)18/h2-6H,1H3,(H,19,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.9305 kcal/mol

Physical Properties
Molecular Weight: 322.242 g/mol	logS: -4.41536	SlogP: 3.1082	Reactive groups: 0

Topological Properties
Globularity: 0.0183929	Sterimol/B1: 2.25768	Sterimol/B2: 2.48895	Sterimol/B3: 2.95922
Sterimol/B4: 7.05913	Sterimol/L: 15.0021

Surface and Volume Properties
Accessible surface: 491.403	Positive charged surface: 260.4	Negative charged surface: 231.002	Volume: 253.5
Hydrophobic surface: 300.735	Hydrophilic surface: 190.668

Pharmacophoric Properties
Hydrogen bond donors: 1	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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Ions/Tautomers related molecules: no related molecules available.