MMsINC Database Search


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MMsINC code: MMs00637746

Type: Neutral
Formula: C₁₈H₁₅F₃N₂O₃

SMILES:

FC(F)(F)c1c2ncc(C(OCC)=O)c(NCc3occc3)c2ccc1

InChI:

InChI=1/C18H15F3N2O3/c1-2-25-17(24)13-10-23-16-12(6-3-7-14(16)18(19,20)21)15(13)22-9-11-5-4-8-26-11/h3-8,10H,2,9H2,1H3,(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=129.054 kcal/mol

Physical Properties
Molecular Weight: 364.323 g/mol	logS: -5.05484	SlogP: 5.2133	Reactive groups: 0

Topological Properties
Globularity: 0.0340605	Sterimol/B1: 1.98514	Sterimol/B2: 2.52899	Sterimol/B3: 3.1266
Sterimol/B4: 11.8642	Sterimol/L: 14.3109

Surface and Volume Properties
Accessible surface: 576.732	Positive charged surface: 307.28	Negative charged surface: 265.691	Volume: 312.75
Hydrophobic surface: 396.082	Hydrophilic surface: 180.65

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.