MMsINC Database Search


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

MMsINC code: MMs02273049

Type: Neutral
Formula: C₁₆H₁₂N₂O

SMILES:

O=C1Nc2c(-c3[nH]c4c(c3C1)cccc4)cccc2

InChI:

InChI=1/C16H12N2O/c19-15-9-12-10-5-1-3-7-13(10)18-16(12)11-6-2-4-8-14(11)17-15/h1-8,18H,9H2,(H,17,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.614 kcal/mol

Physical Properties
Molecular Weight: 248.285 g/mol	logS: -4.45592	SlogP: 3.32947	Reactive groups: 0

Topological Properties
Globularity: 0.0449139	Sterimol/B1: 2.91151	Sterimol/B2: 3.06434	Sterimol/B3: 4.60838
Sterimol/B4: 4.90351	Sterimol/L: 13.7544

Surface and Volume Properties
Accessible surface: 448.619	Positive charged surface: 246.195	Negative charged surface: 196.86	Volume: 237.875
Hydrophobic surface: 359.269	Hydrophilic surface: 89.35

Pharmacophoric Properties
Hydrogen bond donors: 2	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: 0	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.