MMsINC Database Search


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MMsINC code: MMs02611043

Type: Neutral
Formula: C₂₀H₁₇F₃N₄O

SMILES:

FC(F)(F)c1cc(ccc1)-c1nc(nc(N2CCOCC2)c1)-c1ccncc1

InChI:

InChI=1/C20H17F3N4O/c21-20(22,23)16-3-1-2-15(12-16)17-13-18(27-8-10-28-11-9-27)26-19(25-17)14-4-6-24-7-5-14/h1-7,12-13H,8-11H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=125.423 kcal/mol

Physical Properties
Molecular Weight: 386.377 g/mol	logS: -5.69714	SlogP: 4.3725	Reactive groups: 0

Topological Properties
Globularity: 0.0274199	Sterimol/B1: 2.55359	Sterimol/B2: 2.58209	Sterimol/B3: 3.53645
Sterimol/B4: 10.6471	Sterimol/L: 15.9003

Surface and Volume Properties
Accessible surface: 604.477	Positive charged surface: 356.207	Negative charged surface: 238.259	Volume: 338.375
Hydrophobic surface: 438.624	Hydrophilic surface: 165.853

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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.