MMsINC Database Search


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MMsINC code: MMs02787478

Type: Neutral
Formula: C₂₀H₂₀F₃N₃O₂

SMILES:

FC(F)(F)C1(O)N(N=C(C1)c1cccnc1)C(=O)c1ccc(cc1)C(C)(C)C

InChI:

InChI=1/C20H20F3N3O2/c1-18(2,3)15-8-6-13(7-9-15)17(27)26-19(28,20(21,22)23)11-16(25-26)14-5-4-10-24-12-14/h4-10,12,28H,11H2,1-3H3/t19-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=150.299 kcal/mol

Physical Properties
Molecular Weight: 391.393 g/mol	logS: -5.45957	SlogP: 4.3001	Reactive groups: 0

Topological Properties
Globularity: 0.0509765	Sterimol/B1: 2.39768	Sterimol/B2: 4.84093	Sterimol/B3: 5.87825
Sterimol/B4: 6.44371	Sterimol/L: 14.8353

Surface and Volume Properties
Accessible surface: 606.819	Positive charged surface: 334.731	Negative charged surface: 272.088	Volume: 346
Hydrophobic surface: 387.477	Hydrophilic surface: 219.342

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.