MMsINC Database Search


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MMsINC code: MMs01694783

Type: Neutral
Formula: C₁₈H₁₃F₃N₂O₂

SMILES:

FC(F)(F)c1cc(ccc1)CNC(=O)C1=CC(=O)Nc2c1cccc2

InChI:

InChI=1/C18H13F3N2O2/c19-18(20,21)12-5-3-4-11(8-12)10-22-17(25)14-9-16(24)23-15-7-2-1-6-13(14)15/h1-9H,10H2,(H,22,25)(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.2873 kcal/mol

Physical Properties
Molecular Weight: 346.308 g/mol	logS: -5.2218	SlogP: 3.9352	Reactive groups: 0

Topological Properties
Globularity: 0.0748945	Sterimol/B1: 2.50958	Sterimol/B2: 3.71839	Sterimol/B3: 4.7109
Sterimol/B4: 7.20618	Sterimol/L: 16.687

Surface and Volume Properties
Accessible surface: 561.732	Positive charged surface: 250.705	Negative charged surface: 311.027	Volume: 293.75
Hydrophobic surface: 347.04	Hydrophilic surface: 214.692

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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.