MMsINC Database Search


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

MMsINC code: MMs01579039

Type: Neutral
Formula: C₁₅H₁₃FN₂O₄

SMILES:

Fc1cc(NC(=O)COc2ccccc2[N+](=O)[O-])ccc1C

InChI:

InChI=1/C15H13FN2O4/c1-10-6-7-11(8-12(10)16)17-15(19)9-22-14-5-3-2-4-13(14)18(20)21/h2-8H,9H2,1H3,(H,17,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.8382 kcal/mol

Physical Properties
Molecular Weight: 304.277 g/mol	logS: -4.67737	SlogP: 3.05982	Reactive groups: 0

Topological Properties
Globularity: 0.0144057	Sterimol/B1: 2.62038	Sterimol/B2: 2.64817	Sterimol/B3: 4.41107
Sterimol/B4: 4.74881	Sterimol/L: 17.2786

Surface and Volume Properties
Accessible surface: 530.301	Positive charged surface: 273.685	Negative charged surface: 256.616	Volume: 265.125
Hydrophobic surface: 411.533	Hydrophilic surface: 118.768

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.