MMsINC Database Search


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MMsINC code: MMs02157280

Type: Neutral
Formula: C₂₁H₁₈F₃N₃O₃

SMILES:

FC(F)(F)c1cc(Oc2c(nc(nc2OC(=O)N(C)C)-c2ccccc2)C)ccc1

InChI:

InChI=1/C21H18F3N3O3/c1-13-17(29-16-11-7-10-15(12-16)21(22,23)24)19(30-20(28)27(2)3)26-18(25-13)14-8-5-4-6-9-14/h4-12H,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.809 kcal/mol

Physical Properties
Molecular Weight: 417.387 g/mol	logS: -6.5187	SlogP: 5.63502	Reactive groups: 0

Topological Properties
Globularity: 0.08015	Sterimol/B1: 2.31243	Sterimol/B2: 2.55856	Sterimol/B3: 5.8614
Sterimol/B4: 10.5524	Sterimol/L: 17.4681

Surface and Volume Properties
Accessible surface: 663.191	Positive charged surface: 383.013	Negative charged surface: 274.586	Volume: 364.75
Hydrophobic surface: 517.051	Hydrophilic surface: 146.14

Pharmacophoric Properties
Hydrogen bond donors: 0	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.