MMsINC Database Search


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MMsINC code: MMs00358266

Type: Ionized
Formula: C₁₁H₁₂F₃N₂O₂-

SMILES:

FC(F)(F)c1ccc(nc1)NC(C(C)C)C(=O)[O-]

InChI:

InChI=1/C11H13F3N2O2/c1-6(2)9(10(17)18)16-8-4-3-7(5-15-8)11(12,13)14/h3-6,9H,1-2H3,(H,15,16)(H,17,18)/p-1/t9-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.2735 kcal/mol

Physical Properties
Molecular Weight: 261.223 g/mol	logS: -2.27805	SlogP: 1.5983	Reactive groups: 0

Topological Properties
Globularity: 0.0717105	Sterimol/B1: 2.1194	Sterimol/B2: 3.19242	Sterimol/B3: 4.52297
Sterimol/B4: 5.00171	Sterimol/L: 13.3764

Surface and Volume Properties
Accessible surface: 446.159	Positive charged surface: 212.439	Negative charged surface: 233.72	Volume: 219.75
Hydrophobic surface: 207.946	Hydrophilic surface: 238.213

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

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:

MMs00358265
ASINEX-ZINC04661720