MMsINC Database Search


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

MMsINC code: MMs01548454

Type: Neutral
Formula: C₉H₇F₃N₂O₃

SMILES:

FC(F)(F)c1cc(NC(=O)C)ccc1[N+](=O)[O-]

InChI:

InChI=1/C9H7F3N2O3/c1-5(15)13-6-2-3-8(14(16)17)7(4-6)9(10,11)12/h2-4H,1H3,(H,13,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.4775 kcal/mol

Physical Properties
Molecular Weight: 248.16 g/mol	logS: -3.44111	SlogP: 2.8835	Reactive groups: 0

Topological Properties
Globularity: 0.0302668	Sterimol/B1: 2.62075	Sterimol/B2: 2.64447	Sterimol/B3: 4.17409
Sterimol/B4: 4.45655	Sterimol/L: 12.6439

Surface and Volume Properties
Accessible surface: 395.368	Positive charged surface: 149.947	Negative charged surface: 245.421	Volume: 182.625
Hydrophobic surface: 187.037	Hydrophilic surface: 208.331

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