MMsINC Database Search


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

MMsINC code: MMs00828316

Type: Neutral
Formula: C₁₉H₁₂N₂O₄

SMILES:

o1c(ccc1\C=C/c1oc2c(n1)cccc2)-c1ccc([N+](=O)[O-])cc1

InChI:

InChI=1/C19H12N2O4/c22-21(23)14-7-5-13(6-8-14)17-11-9-15(24-17)10-12-19-20-16-3-1-2-4-18(16)25-19/h1-12H/b12-10-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.8272 kcal/mol

Physical Properties
Molecular Weight: 332.315 g/mol	logS: -7.03097	SlogP: 5.1664	Reactive groups: 0

Topological Properties
Globularity: 0.0960048	Sterimol/B1: 2.54883	Sterimol/B2: 2.69763	Sterimol/B3: 3.81581
Sterimol/B4: 9.66556	Sterimol/L: 14.0552

Surface and Volume Properties
Accessible surface: 537.577	Positive charged surface: 252.087	Negative charged surface: 285.49	Volume: 301.625
Hydrophobic surface: 414.91	Hydrophilic surface: 122.667

Pharmacophoric Properties
Hydrogen bond donors: 0	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: 1	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.