MMsINC Database Search


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MMsINC code: MMs01831159

Type: Neutral
Formula: C₁₀H₉F₃N₂

SMILES:

FC(F)(F)c1nc2c(n1CC)cccc2

InChI:

InChI=1/C10H9F3N2/c1-2-15-8-6-4-3-5-7(8)14-9(15)10(11,12)13/h3-6H,2H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.2119 kcal/mol

Physical Properties
Molecular Weight: 214.19 g/mol	logS: -2.91417	SlogP: 3.6529	Reactive groups: 0

Topological Properties
Globularity: 0.0801104	Sterimol/B1: 2.10416	Sterimol/B2: 2.28623	Sterimol/B3: 3.45519
Sterimol/B4: 6.49104	Sterimol/L: 10.5143

Surface and Volume Properties
Accessible surface: 377.333	Positive charged surface: 176.607	Negative charged surface: 200.726	Volume: 181.625
Hydrophobic surface: 235.907	Hydrophilic surface: 141.426

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

MMs01831160
IBS-ZINC02318308