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MMsINC code: MMs02164766

Type: Neutral
Formula: C₂₀H₂₀F₃N₅

SMILES:

FC(F)(F)c1ccc(nc1)N1CCN(CC1)Cc1nc([nH]c1)-c1ccccc1

InChI:

InChI=1/C20H20F3N5/c21-20(22,23)16-6-7-18(24-12-16)28-10-8-27(9-11-28)14-17-13-25-19(26-17)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)=131.448 kcal/mol

Physical Properties
Molecular Weight: 387.409 g/mol	logS: -4.67939	SlogP: 4.3906	Reactive groups: 0

Topological Properties
Globularity: 0.0855925	Sterimol/B1: 2.6437	Sterimol/B2: 3.55133	Sterimol/B3: 4.18763
Sterimol/B4: 7.27962	Sterimol/L: 19.0218

Surface and Volume Properties
Accessible surface: 644.029	Positive charged surface: 386.575	Negative charged surface: 257.454	Volume: 349
Hydrophobic surface: 466.679	Hydrophilic surface: 177.35

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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Ions/Tautomers related molecules

MMs02164769
MAYBRIDGE-ZINC04302807