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MMsINC code: MMs03809061

Type: Neutral
Formula: C₂₀H₂₀F₃N₅O

SMILES:

FC(F)(F)CNc1cccnc1N1CCN(CC1)C(=O)c1[nH]c2c(c1)cccc2

InChI:

InChI=1/C20H20F3N5O/c21-20(22,23)13-25-16-6-3-7-24-18(16)27-8-10-28(11-9-27)19(29)17-12-14-4-1-2-5-15(14)26-17/h1-7,12,25-26H,8-11,13H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=178.565 kcal/mol

Physical Properties
Molecular Weight: 403.408 g/mol	logS: -3.671	SlogP: 3.9194	Reactive groups: 0

Topological Properties
Globularity: 0.102626	Sterimol/B1: 2.93796	Sterimol/B2: 4.83614	Sterimol/B3: 5.51484
Sterimol/B4: 5.69147	Sterimol/L: 17.0528

Surface and Volume Properties
Accessible surface: 646.405	Positive charged surface: 372.264	Negative charged surface: 268.459	Volume: 353.875
Hydrophobic surface: 467.665	Hydrophilic surface: 178.74

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.