MMsINC Database Search


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MMsINC code: MMs02614635

Type: Neutral
Formula: C₂₃H₁₇F₃N₄

SMILES:

FC(F)(F)c1cc(ccc1)-c1nc(nc(NCc2ccccc2)c1)-c1cccnc1

InChI:

InChI=1/C23H17F3N4/c24-23(25,26)19-10-4-8-17(12-19)20-13-21(28-14-16-6-2-1-3-7-16)30-22(29-20)18-9-5-11-27-15-18/h1-13,15H,14H2,(H,28,29,30)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.0449 kcal/mol

Physical Properties
Molecular Weight: 406.411 g/mol	logS: -7.04261	SlogP: 6.4144	Reactive groups: 0

Topological Properties
Globularity: 0.0368204	Sterimol/B1: 3.61576	Sterimol/B2: 3.64117	Sterimol/B3: 5.89786
Sterimol/B4: 8.70736	Sterimol/L: 17.7615

Surface and Volume Properties
Accessible surface: 676.173	Positive charged surface: 338.459	Negative charged surface: 326.342	Volume: 369
Hydrophobic surface: 497.609	Hydrophilic surface: 178.564

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.