MMsINC Database Search


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MMsINC code: MMs03107760

Type: Neutral
Formula: C₂₁H₁₅F₃N₄

SMILES:

FC(F)(F)c1ccccc1-c1cc2c(ncnc2NCc2cccnc2)cc1

InChI:

InChI=1/C21H15F3N4/c22-21(23,24)18-6-2-1-5-16(18)15-7-8-19-17(10-15)20(28-13-27-19)26-12-14-4-3-9-25-11-14/h1-11,13H,12H2,(H,26,27,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.6771 kcal/mol

Physical Properties
Molecular Weight: 380.373 g/mol	logS: -6.23483	SlogP: 5.9006	Reactive groups: 0

Topological Properties
Globularity: 0.101118	Sterimol/B1: 2.26668	Sterimol/B2: 2.75503	Sterimol/B3: 5.52438
Sterimol/B4: 9.61158	Sterimol/L: 14.0682

Surface and Volume Properties
Accessible surface: 610.82	Positive charged surface: 355.329	Negative charged surface: 248.106	Volume: 336.75
Hydrophobic surface: 432.706	Hydrophilic surface: 178.114

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.