MMsINC Database Search


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

MMsINC code: MMs00821635

Type: Neutral
Formula: C₁₃H₁₁FN₂O₂

SMILES:

Fc1cc(NCc2ccc([N+](=O)[O-])cc2)ccc1

InChI:

InChI=1/C13H11FN2O2/c14-11-2-1-3-12(8-11)15-9-10-4-6-13(7-5-10)16(17)18/h1-8,15H,9H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.0552 kcal/mol

Physical Properties
Molecular Weight: 246.241 g/mol	logS: -4.03445	SlogP: 3.6124	Reactive groups: 0

Topological Properties
Globularity: 0.0737502	Sterimol/B1: 2.52173	Sterimol/B2: 3.60625	Sterimol/B3: 3.63271
Sterimol/B4: 5.09328	Sterimol/L: 15.5151

Surface and Volume Properties
Accessible surface: 458.266	Positive charged surface: 208.641	Negative charged surface: 249.625	Volume: 225
Hydrophobic surface: 357.683	Hydrophilic surface: 100.583

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 0	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.