MMsINC Database Search


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MMsINC code: MMs02108475

Type: Neutral
Formula: C₁₃H₁₁F₃N₂O

SMILES:

FC(F)(F)c1cc(ccc1)CNC(=O)c1[nH]ccc1

InChI:

InChI=1/C13H11F3N2O/c14-13(15,16)10-4-1-3-9(7-10)8-18-12(19)11-5-2-6-17-11/h1-7,17H,8H2,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.1694 kcal/mol

Physical Properties
Molecular Weight: 268.238 g/mol	logS: -2.9516	SlogP: 3.5414	Reactive groups: 0

Topological Properties
Globularity: 0.109096	Sterimol/B1: 2.39246	Sterimol/B2: 2.81231	Sterimol/B3: 5.2232
Sterimol/B4: 5.47741	Sterimol/L: 14.9411

Surface and Volume Properties
Accessible surface: 477.152	Positive charged surface: 206.169	Negative charged surface: 270.983	Volume: 229.625
Hydrophobic surface: 270.358	Hydrophilic surface: 206.794

Pharmacophoric Properties
Hydrogen bond donors: 2	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: no related molecules available.