MMsINC Database Search


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MMsINC code: MMs00425337

Type: Neutral
Formula: C₂₁H₁₆F₃N₃O

SMILES:

FC(F)(F)c1nc(O)nc(c1)\C=C\c1cc2c3c(n(c2cc1)CC)cccc3

InChI:

InChI=1/C21H16F3N3O/c1-2-27-17-6-4-3-5-15(17)16-11-13(8-10-18(16)27)7-9-14-12-19(21(22,23)24)26-20(28)25-14/h3-12H,2H2,1H3,(H,25,26,28)/b9-7+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.1748 kcal/mol

Physical Properties
Molecular Weight: 383.373 g/mol	logS: -6.495	SlogP: 6.0771	Reactive groups: 0

Topological Properties
Globularity: 0.0134616	Sterimol/B1: 2.03642	Sterimol/B2: 2.44425	Sterimol/B3: 3.43536
Sterimol/B4: 8.27322	Sterimol/L: 18.7697

Surface and Volume Properties
Accessible surface: 633.605	Positive charged surface: 293.367	Negative charged surface: 328.585	Volume: 339.5
Hydrophobic surface: 404.501	Hydrophilic surface: 229.104

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.