MMsINC Database Search


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MMsINC code: MMs01904965

Type: Neutral
Formula: C₁₁H₁₁F₃N₂

SMILES:

FC(F)(F)c1nc2c(n1CCC)cccc2

InChI:

InChI=1/C11H11F3N2/c1-2-7-16-9-6-4-3-5-8(9)15-10(16)11(12,13)14/h3-6H,2,7H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.997 kcal/mol

Physical Properties
Molecular Weight: 228.217 g/mol	logS: -3.11594	SlogP: 4.043	Reactive groups: 0

Topological Properties
Globularity: 0.0713505	Sterimol/B1: 2.47535	Sterimol/B2: 2.57364	Sterimol/B3: 3.0536
Sterimol/B4: 7.07946	Sterimol/L: 11.8552

Surface and Volume Properties
Accessible surface: 405.782	Positive charged surface: 199.959	Negative charged surface: 205.824	Volume: 198
Hydrophobic surface: 265.601	Hydrophilic surface: 140.181

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules

MMs01904966
IBS-ZINC04888901