MMsINC Database Search


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

MMsINC code: MMs00479141

Type: Neutral
Formula: C₁₆H₁₀N₂O₂

SMILES:

O=C1c2c(-c3nc4n(c3C1=O)C=CC(=C4)C)cccc2

InChI:

InChI=1/C16H10N2O2/c1-9-6-7-18-12(8-9)17-13-10-4-2-3-5-11(10)15(19)16(20)14(13)18/h2-8H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.5648 kcal/mol

Physical Properties
Molecular Weight: 262.268 g/mol	logS: -4.25288	SlogP: 2.8167	Reactive groups: 0

Topological Properties
Globularity: 0.00413127	Sterimol/B1: 2.37485	Sterimol/B2: 2.37526	Sterimol/B3: 3.40123
Sterimol/B4: 5.80593	Sterimol/L: 14.9366

Surface and Volume Properties
Accessible surface: 456.738	Positive charged surface: 233.42	Negative charged surface: 223.317	Volume: 241
Hydrophobic surface: 358.338	Hydrophilic surface: 98.4

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.