MMsINC Database Search


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

MMsINC code: MMs01084696

Type: Neutral
Formula: C₁₆H₁₂N₂O₂

SMILES:

OC(=O)c1ccccc1Nc1nc2c(cc1)cccc2

InChI:

InChI=1/C16H12N2O2/c19-16(20)12-6-2-4-8-14(12)18-15-10-9-11-5-1-3-7-13(11)17-15/h1-10H,(H,17,18)(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.3203 kcal/mol

Physical Properties
Molecular Weight: 264.284 g/mol	logS: -3.8744	SlogP: 3.6766	Reactive groups: 0

Topological Properties
Globularity: 0.122893	Sterimol/B1: 3.09985	Sterimol/B2: 4.27092	Sterimol/B3: 4.51928
Sterimol/B4: 4.69937	Sterimol/L: 14.4055

Surface and Volume Properties
Accessible surface: 480.21	Positive charged surface: 269.536	Negative charged surface: 205.138	Volume: 248.875
Hydrophobic surface: 360.611	Hydrophilic surface: 119.599

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs01084697
CHEMSTAR-ZINC03156600