MMsINC Database Search


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MMsINC code: MMs00362389

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-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.2378 kcal/mol

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

Topological Properties
Globularity: 0.137885	Sterimol/B1: 2.20103	Sterimol/B2: 3.20199	Sterimol/B3: 4.50808
Sterimol/B4: 6.23513	Sterimol/L: 12.3022

Surface and Volume Properties
Accessible surface: 440.59	Positive charged surface: 205.377	Negative charged surface: 235.213	Volume: 219.25
Hydrophobic surface: 195.575	Hydrophilic surface: 245.015

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:

MMs00362388
ASINEX-ZINC04712933