MMsINC Database Search


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

MMsINC code: MMs00286314

Type: Neutral
Formula: C₁₆H₁₂N₂O₂

SMILES:

O=C(C(=O)Nc1ccccc1)c1c2c([nH]c1)cccc2

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.2706 kcal/mol

Physical Properties
Molecular Weight: 264.284 g/mol	logS: -3.97612	SlogP: 2.9893	Reactive groups: 0

Topological Properties
Globularity: 0.0119102	Sterimol/B1: 2.62692	Sterimol/B2: 2.64391	Sterimol/B3: 3.69745
Sterimol/B4: 4.34655	Sterimol/L: 16.6992

Surface and Volume Properties
Accessible surface: 488.929	Positive charged surface: 258.505	Negative charged surface: 225.314	Volume: 251
Hydrophobic surface: 372.514	Hydrophilic surface: 116.415

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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.