MMsINC Database Search


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MMsINC code: MMs01729139

Type: Neutral
Formula: C₁₆H₁₁F₃N₂

SMILES:

FC(F)(F)C1=Nc2c(N=C(C1)c1ccccc1)cccc2

InChI:

InChI=1/C16H11F3N2/c17-16(18,19)15-10-14(11-6-2-1-3-7-11)20-12-8-4-5-9-13(12)21-15/h1-9H,10H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.3265 kcal/mol

Physical Properties
Molecular Weight: 288.272 g/mol	logS: -5.17781	SlogP: 5.2658	Reactive groups: 0

Topological Properties
Globularity: 0.061554	Sterimol/B1: 2.96658	Sterimol/B2: 3.30537	Sterimol/B3: 3.46272
Sterimol/B4: 6.6176	Sterimol/L: 14.2291

Surface and Volume Properties
Accessible surface: 482.895	Positive charged surface: 218.434	Negative charged surface: 264.461	Volume: 251.25
Hydrophobic surface: 365.627	Hydrophilic surface: 117.268

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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: no related molecules available.