MMsINC Database Search


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

MMsINC code: MMs00186342

Type: Neutral
Formula: C₁₉H₁₂FN₃O₄

SMILES:

Fc1ccccc1C(O\N=C(\c1ccc([N+](=O)[O-])cc1)/c1ccncc1)=O

InChI:

InChI=1/C19H12FN3O4/c20-17-4-2-1-3-16(17)19(24)27-22-18(14-9-11-21-12-10-14)13-5-7-15(8-6-13)23(25)26/h1-12H/b22-18-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=158.188 kcal/mol

Physical Properties
Molecular Weight: 365.32 g/mol	logS: -5.57599	SlogP: 3.7383	Reactive groups: 0

Topological Properties
Globularity: 0.0131611	Sterimol/B1: 2.57095	Sterimol/B2: 2.97507	Sterimol/B3: 5.45454
Sterimol/B4: 5.48815	Sterimol/L: 17.8815

Surface and Volume Properties
Accessible surface: 585.844	Positive charged surface: 289.019	Negative charged surface: 296.824	Volume: 314.25
Hydrophobic surface: 437.267	Hydrophilic surface: 148.577

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.