MMsINC Database Search


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MMsINC code: MMs01532588

Type: Neutral
Formula: C₁₈H₁₃F₃N₂O

SMILES:

FC(F)(F)c1ccc(NC(=O)c2cc3c(nc2C)cccc3)cc1

InChI:

InChI=1/C18H13F3N2O/c1-11-15(10-12-4-2-3-5-16(12)22-11)17(24)23-14-8-6-13(7-9-14)18(19,20)21/h2-10H,1H3,(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.585 kcal/mol

Physical Properties
Molecular Weight: 330.309 g/mol	logS: -5.31335	SlogP: 5.12582	Reactive groups: 0

Topological Properties
Globularity: 0.0139705	Sterimol/B1: 2.19666	Sterimol/B2: 2.37636	Sterimol/B3: 2.97082
Sterimol/B4: 7.37489	Sterimol/L: 17.2911

Surface and Volume Properties
Accessible surface: 539.774	Positive charged surface: 250.369	Negative charged surface: 284.663	Volume: 285.125
Hydrophobic surface: 394.725	Hydrophilic surface: 145.049

Pharmacophoric Properties
Hydrogen bond donors: 1	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.