MMsINC Database Search


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MMsINC code: MMs01745188

Type: Neutral
Formula: C₁₉H₁₃F₃N₂

SMILES:

FC(F)(F)c1nc2c(n1Cc1c3c(ccc1)cccc3)cccc2

InChI:

InChI=1/C19H13F3N2/c20-19(21,22)18-23-16-10-3-4-11-17(16)24(18)12-14-8-5-7-13-6-1-2-9-15(13)14/h1-11H,12H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.5074 kcal/mol

Physical Properties
Molecular Weight: 326.321 g/mol	logS: -6.23274	SlogP: 5.8345	Reactive groups: 0

Topological Properties
Globularity: 0.191466	Sterimol/B1: 3.46008	Sterimol/B2: 4.32854	Sterimol/B3: 5.4721
Sterimol/B4: 5.99081	Sterimol/L: 14.447

Surface and Volume Properties
Accessible surface: 514.044	Positive charged surface: 228.617	Negative charged surface: 276.975	Volume: 290.25
Hydrophobic surface: 394.065	Hydrophilic surface: 119.979

Pharmacophoric Properties
Hydrogen bond donors: 0	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules

MMs01745189
IBS-ZINC00521824