MMsINC Database Search


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

MMsINC code: MMs00615443

Type: Neutral
Formula: C₁₃H₈F₂N₂O₃

SMILES:

Fc1ccc(NC(=O)c2ccc(F)cc2)cc1[N+](=O)[O-]

InChI:

InChI=1/C13H8F2N2O3/c14-9-3-1-8(2-4-9)13(18)16-10-5-6-11(15)12(7-10)17(19)20/h1-7H,(H,16,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.3168 kcal/mol

Physical Properties
Molecular Weight: 278.214 g/mol	logS: -4.73506	SlogP: 3.1253	Reactive groups: 0

Topological Properties
Globularity: 0.0165	Sterimol/B1: 2.09848	Sterimol/B2: 3.03293	Sterimol/B3: 3.06307
Sterimol/B4: 5.703	Sterimol/L: 15.4562

Surface and Volume Properties
Accessible surface: 453.971	Positive charged surface: 182.733	Negative charged surface: 271.238	Volume: 223.75
Hydrophobic surface: 340.293	Hydrophilic surface: 113.678

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.