MMsINC Database Search


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MMsINC code: MMs01248906

Type: Neutral
Formula: C₂₁H₁₄F₃N₃O

SMILES:

FC(F)(F)c1cc(Nc2nc(nc3c2cccc3)-c2ccccc2O)ccc1

InChI:

InChI=1/C21H14F3N3O/c22-21(23,24)13-6-5-7-14(12-13)25-19-15-8-1-3-10-17(15)26-20(27-19)16-9-2-4-11-18(16)28/h1-12,28H,(H,25,26,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.965 kcal/mol

Physical Properties
Molecular Weight: 381.357 g/mol	logS: -7.44626	SlogP: 6.0763	Reactive groups: 0

Topological Properties
Globularity: 0.0385371	Sterimol/B1: 2.5413	Sterimol/B2: 3.25938	Sterimol/B3: 3.7648
Sterimol/B4: 11.57	Sterimol/L: 14.2562

Surface and Volume Properties
Accessible surface: 590.957	Positive charged surface: 268.788	Negative charged surface: 311.789	Volume: 332.75
Hydrophobic surface: 413.488	Hydrophilic surface: 177.469

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.