MMsINC Database Search


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MMsINC code: MMs00068022

Type: Ionized
Formula: C₁₁H₈F₃N₂O₂-

SMILES:

FC(F)(F)c1nc2c(n1CCC(=O)[O-])cccc2

InChI:

InChI=1/C11H9F3N2O2/c12-11(13,14)10-15-7-3-1-2-4-8(7)16(10)6-5-9(17)18/h1-4H,5-6H2,(H,17,18)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=24.6611 kcal/mol

Physical Properties
Molecular Weight: 257.191 g/mol	logS: -2.72517	SlogP: 1.773	Reactive groups: 0

Topological Properties
Globularity: 0.0826091	Sterimol/B1: 2.90035	Sterimol/B2: 3.01717	Sterimol/B3: 3.95874
Sterimol/B4: 5.94629	Sterimol/L: 11.6816

Surface and Volume Properties
Accessible surface: 418.803	Positive charged surface: 164.701	Negative charged surface: 254.102	Volume: 201.875
Hydrophobic surface: 203.58	Hydrophilic surface: 215.223

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 2	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:

MMs00068021
ASINEX-ZINC00065288