MMsINC Database Search


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

MMsINC code: MMs00715803

Type: Neutral
Formula: C₁₃H₅F₅N₂O₃

SMILES:

Fc1c(NC(=O)c2ccccc2[N+](=O)[O-])c(F)c(F)c(F)c1F

InChI:

InChI=1/C13H5F5N2O3/c14-7-8(15)10(17)12(11(18)9(7)16)19-13(21)5-3-1-2-4-6(5)20(22)23/h1-4H,(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.5811 kcal/mol

Physical Properties
Molecular Weight: 332.184 g/mol	logS: -5.62	SlogP: 3.5426	Reactive groups: 0

Topological Properties
Globularity: 0.103916	Sterimol/B1: 2.46996	Sterimol/B2: 3.95102	Sterimol/B3: 4.01273
Sterimol/B4: 6.68599	Sterimol/L: 14.5083

Surface and Volume Properties
Accessible surface: 468.711	Positive charged surface: 168.349	Negative charged surface: 300.361	Volume: 232.5
Hydrophobic surface: 374.355	Hydrophilic surface: 94.356

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.