MMsINC Database Search


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

MMsINC code: MMs00645136

Type: Neutral
Formula: C₁₅H₁₃FN₂O₄

SMILES:

Fc1ccccc1NC(=O)c1cc([N+](=O)[O-])c(OCC)cc1

InChI:

InChI=1/C15H13FN2O4/c1-2-22-14-8-7-10(9-13(14)18(20)21)15(19)17-12-6-4-3-5-11(12)16/h3-9H,2H2,1H3,(H,17,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.9187 kcal/mol

Physical Properties
Molecular Weight: 304.277 g/mol	logS: -4.81767	SlogP: 3.3849	Reactive groups: 0

Topological Properties
Globularity: 0.0137176	Sterimol/B1: 2.56002	Sterimol/B2: 2.67871	Sterimol/B3: 3.04106
Sterimol/B4: 6.66378	Sterimol/L: 17.1083

Surface and Volume Properties
Accessible surface: 530.937	Positive charged surface: 273.004	Negative charged surface: 257.932	Volume: 264
Hydrophobic surface: 395.312	Hydrophilic surface: 135.625

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.