MMsINC Database Search


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MMsINC code: MMs03109367

Type: Neutral
Formula: C₂₁H₁₆F₃N₅

SMILES:

FC(F)(F)c1ccccc1-c1cc2c(ncnc2NCc2ncc(nc2)C)cc1

InChI:

InChI=1/C21H16F3N5/c1-13-9-26-15(10-25-13)11-27-20-17-8-14(6-7-19(17)28-12-29-20)16-4-2-3-5-18(16)21(22,23)24/h2-10,12H,11H2,1H3,(H,27,28,29)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=114.207 kcal/mol

Physical Properties
Molecular Weight: 395.388 g/mol	logS: -5.443	SlogP: 5.60402	Reactive groups: 0

Topological Properties
Globularity: 0.0902829	Sterimol/B1: 3.37183	Sterimol/B2: 3.70687	Sterimol/B3: 4.62045
Sterimol/B4: 9.71496	Sterimol/L: 14.7544

Surface and Volume Properties
Accessible surface: 625.058	Positive charged surface: 382.646	Negative charged surface: 235.334	Volume: 349
Hydrophobic surface: 448.638	Hydrophilic surface: 176.42

Pharmacophoric Properties
Hydrogen bond donors: 1	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.