MMsINC Database Search


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MMsINC code: MMs00519204

Type: Neutral
Formula: C₂₀H₁₆F₃N₃O

SMILES:

FC(F)(F)c1cc(NC(=O)c2ccc(nc2)NCc2ccccc2)ccc1

InChI:

InChI=1/C20H16F3N3O/c21-20(22,23)16-7-4-8-17(11-16)26-19(27)15-9-10-18(25-13-15)24-12-14-5-2-1-3-6-14/h1-11,13H,12H2,(H,24,25)(H,26,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.4391 kcal/mol

Physical Properties
Molecular Weight: 371.362 g/mol	logS: -5.0289	SlogP: 5.5427	Reactive groups: 0

Topological Properties
Globularity: 0.0234658	Sterimol/B1: 3.3288	Sterimol/B2: 3.37309	Sterimol/B3: 3.73448
Sterimol/B4: 4.99084	Sterimol/L: 21.0477

Surface and Volume Properties
Accessible surface: 629.631	Positive charged surface: 312.722	Negative charged surface: 316.909	Volume: 331
Hydrophobic surface: 441.184	Hydrophilic surface: 188.447

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.