MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs01633730

Type: Neutral
Formula: C₁₇H₁₅F₃N₄O₄

SMILES:

FC(F)(F)c1ccccc1NC(=O)CN(C)c1ccc(cc1[N+](=O)[O-])C(=O)N

InChI:

InChI=1/C17H15F3N4O4/c1-23(13-7-6-10(16(21)26)8-14(13)24(27)28)9-15(25)22-12-5-3-2-4-11(12)17(18,19)20/h2-8H,9H2,1H3,(H2,21,26)(H,22,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=181.241 kcal/mol

Physical Properties
Molecular Weight: 396.325 g/mol	logS: -5.40762	SlogP: 3.0989	Reactive groups: 0

Topological Properties
Globularity: 0.0489072	Sterimol/B1: 1.969	Sterimol/B2: 4.66713	Sterimol/B3: 5.19592
Sterimol/B4: 5.27863	Sterimol/L: 17.888

Surface and Volume Properties
Accessible surface: 590.805	Positive charged surface: 281.559	Negative charged surface: 309.246	Volume: 321.375
Hydrophobic surface: 304.822	Hydrophilic surface: 285.983

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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.