MMsINC Database Search


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MMsINC code: MMs01455627

Type: Neutral
Formula: C₁₆H₁₅F₃N₂O₃

SMILES:

FC(F)(F)c1cc(NC(=O)c2ncccc2)c(OCCOC)cc1

InChI:

InChI=1/C16H15F3N2O3/c1-23-8-9-24-14-6-5-11(16(17,18)19)10-13(14)21-15(22)12-4-2-3-7-20-12/h2-7,10H,8-9H2,1H3,(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.178 kcal/mol

Physical Properties
Molecular Weight: 340.301 g/mol	logS: -3.49922	SlogP: 3.6894	Reactive groups: 0

Topological Properties
Globularity: 0.0447841	Sterimol/B1: 1.969	Sterimol/B2: 2.40758	Sterimol/B3: 3.71097
Sterimol/B4: 11.6424	Sterimol/L: 13.8166

Surface and Volume Properties
Accessible surface: 587.164	Positive charged surface: 359.63	Negative charged surface: 227.535	Volume: 290.875
Hydrophobic surface: 421.554	Hydrophilic surface: 165.61

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.