MMsINC Database Search


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

MMsINC code: MMs00837487

Type: Neutral
Formula: C₁₆H₁₂N₂O₂

SMILES:

o1c(cnc1-c1ccc(cc1)C(=O)N)-c1ccccc1

InChI:

InChI=1/C16H12N2O2/c17-15(19)12-6-8-13(9-7-12)16-18-10-14(20-16)11-4-2-1-3-5-11/h1-10H,(H2,17,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.1625 kcal/mol

Physical Properties
Molecular Weight: 264.284 g/mol	logS: -5.53237	SlogP: 3.1075	Reactive groups: 0

Topological Properties
Globularity: 2.49814e-07	Sterimol/B1: 2.09985	Sterimol/B2: 2.10012	Sterimol/B3: 3.37228
Sterimol/B4: 5.36132	Sterimol/L: 16.804

Surface and Volume Properties
Accessible surface: 493.815	Positive charged surface: 280.37	Negative charged surface: 213.445	Volume: 252.5
Hydrophobic surface: 366.846	Hydrophilic surface: 126.969

Pharmacophoric Properties
Hydrogen bond donors: 1	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.