MMsINC Database Search


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

MMsINC code: MMs02198230

Type: Neutral
Formula: C₁₆H₁₂N₂O₄

SMILES:

O1c2c(C=C(C(=O)Nc3ncccc3)C1=O)cc(OC)cc2

InChI:

InChI=1/C16H12N2O4/c1-21-11-5-6-13-10(8-11)9-12(16(20)22-13)15(19)18-14-4-2-3-7-17-14/h2-9H,1H3,(H,17,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.4674 kcal/mol

Physical Properties
Molecular Weight: 296.282 g/mol	logS: -3.88052	SlogP: 2.0313	Reactive groups: 0

Topological Properties
Globularity: 0.00442986	Sterimol/B1: 2.33349	Sterimol/B2: 2.64665	Sterimol/B3: 3.38557
Sterimol/B4: 4.98597	Sterimol/L: 18.1433

Surface and Volume Properties
Accessible surface: 520.451	Positive charged surface: 328.996	Negative charged surface: 191.454	Volume: 264.25
Hydrophobic surface: 403.581	Hydrophilic surface: 116.87

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.