MMsINC Database Search


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

MMsINC code: MMs02175290

Type: Neutral
Formula: C₁₆H₁₆N₂O₂

SMILES:

Oc1ccccc1/C(=N/N=C(/C)\c1ccccc1O)/C

InChI:

InChI=1/C16H16N2O2/c1-11(13-7-3-5-9-15(13)19)17-18-12(2)14-8-4-6-10-16(14)20/h3-10,19-20H,1-2H3/b17-11+,18-12+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.163 kcal/mol

Physical Properties
Molecular Weight: 268.316 g/mol	logS: -3.38132	SlogP: 3.331	Reactive groups: 0

Topological Properties
Globularity: 0.00897789	Sterimol/B1: 2.03919	Sterimol/B2: 2.17794	Sterimol/B3: 2.51206
Sterimol/B4: 6.3832	Sterimol/L: 16.2994

Surface and Volume Properties
Accessible surface: 495.066	Positive charged surface: 295.102	Negative charged surface: 199.964	Volume: 266.875
Hydrophobic surface: 420.459	Hydrophilic surface: 74.607

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.