MMsINC Database Search


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MMsINC code: MMs00920565

Type: Neutral
Formula: C₁₄H₁₀F₃N₄+

SMILES:

FC(F)(F)c1nc(nc(c1)-c1ccccc1)-n1cc[nH+]c1

InChI:

InChI=1/C14H9F3N4/c15-14(16,17)12-8-11(10-4-2-1-3-5-10)19-13(20-12)21-7-6-18-9-21/h1-9H/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.4188 kcal/mol

Physical Properties
Molecular Weight: 291.256 g/mol	logS: -4.79183	SlogP: 3.0787	Reactive groups: 0

Topological Properties
Globularity: 0.0346065	Sterimol/B1: 2.7485	Sterimol/B2: 3.06634	Sterimol/B3: 3.48334
Sterimol/B4: 7.46452	Sterimol/L: 14.263

Surface and Volume Properties
Accessible surface: 501.153	Positive charged surface: 290.604	Negative charged surface: 206.304	Volume: 249.375
Hydrophobic surface: 261.422	Hydrophilic surface: 239.731

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 2
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

MMs00920566
CHEMDIV-ZINC03909547