MMsINC Database Search


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MMsINC code: MMs02327865

Type: Tautomer
Formula: C₁₀H₉F₅N₂

SMILES:

FC(F)(C(NCc1ccccc1)=N)C(F)(F)F

InChI:

InChI=1/C10H9F5N2/c11-9(12,10(13,14)15)8(16)17-6-7-4-2-1-3-5-7/h1-5H,6H2,(H2,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.8245 kcal/mol

Physical Properties
Molecular Weight: 252.186 g/mol	logS: -3.5181	SlogP: 4.05727	Reactive groups: 1

Topological Properties
Globularity: 0.123681	Sterimol/B1: 2.82536	Sterimol/B2: 3.15972	Sterimol/B3: 3.70691
Sterimol/B4: 4.28763	Sterimol/L: 12.4269

Surface and Volume Properties
Accessible surface: 423.928	Positive charged surface: 166.228	Negative charged surface: 257.7	Volume: 196.5
Hydrophobic surface: 218.641	Hydrophilic surface: 205.287

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	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

search links for this molecule:

Parent related molecule:

MMs02327864
NCID-ZINC01697253