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MMsINC code: MMs02164739

Type: Tautomer
Formula: C₂₀H₂₀F₃N₅

SMILES:

FC(F)(F)c1ccc(nc1)N1CCN(CC1)Cc1c[nH]nc1-c1ccccc1

InChI:

InChI=1/C20H20F3N5/c21-20(22,23)17-6-7-18(24-13-17)28-10-8-27(9-11-28)14-16-12-25-26-19(16)15-4-2-1-3-5-15/h1-7,12-13H,8-11,14H2,(H,25,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=136.455 kcal/mol

Physical Properties
Molecular Weight: 387.409 g/mol	logS: -4.06781	SlogP: 4.3906	Reactive groups: 0

Topological Properties
Globularity: 0.119644	Sterimol/B1: 2.54989	Sterimol/B2: 3.95669	Sterimol/B3: 4.36004
Sterimol/B4: 8.84778	Sterimol/L: 15.7496

Surface and Volume Properties
Accessible surface: 618.174	Positive charged surface: 370.27	Negative charged surface: 247.904	Volume: 348.75
Hydrophobic surface: 406.61	Hydrophilic surface: 211.564

Pharmacophoric Properties
Hydrogen bond donors: 2	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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Parent related molecule:

MMs02164738
MAYBRIDGE-ZINC04302752