MMsINC Database Search


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MMsINC code: MMs02373323

Type: Neutral
Formula: C₁₄H₁₆F₃N₆+

SMILES:

FC(F)(F)c1cc2nc3c(nc2cc1)n(nc3N)CC[NH+](C)C

InChI:

InChI=1/C14H15F3N6/c1-22(2)5-6-23-13-11(12(18)21-23)19-10-7-8(14(15,16)17)3-4-9(10)20-13/h3-4,7H,5-6H2,1-2H3,(H2,18,21)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.7636 kcal/mol

Physical Properties
Molecular Weight: 325.318 g/mol	logS: -3.02886	SlogP: 1.3029	Reactive groups: 0

Topological Properties
Globularity: 0.0458011	Sterimol/B1: 2.08018	Sterimol/B2: 2.83102	Sterimol/B3: 4.63741
Sterimol/B4: 7.7782	Sterimol/L: 15.8869

Surface and Volume Properties
Accessible surface: 550.97	Positive charged surface: 361.113	Negative charged surface: 189.857	Volume: 280
Hydrophobic surface: 254.658	Hydrophilic surface: 296.312

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 1
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

MMs02373324
NCID-ZINC01860050