MMsINC Database Search


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

MMsINC code: MMs03784270

Type: Neutral
Formula: C₁₅H₉FN₂O₃

SMILES:

Fc1ccccc1/C(=C\c1cc(O)ccc1[N+](=O)[O-])/C#N

InChI:

InChI=1/C15H9FN2O3/c16-14-4-2-1-3-13(14)11(9-17)7-10-8-12(19)5-6-15(10)18(20)21/h1-8,19H/b11-7+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.8139 kcal/mol

Physical Properties
Molecular Weight: 284.246 g/mol	logS: -4.74238	SlogP: 3.50368	Reactive groups: 0

Topological Properties
Globularity: 0.0835119	Sterimol/B1: 2.32373	Sterimol/B2: 3.53616	Sterimol/B3: 5.40301
Sterimol/B4: 6.18246	Sterimol/L: 14.3296

Surface and Volume Properties
Accessible surface: 478.951	Positive charged surface: 212.281	Negative charged surface: 266.669	Volume: 245.875
Hydrophobic surface: 304.889	Hydrophilic surface: 174.062

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.