MMsINC Database Search


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

MMsINC code: MMs01110108

Type: Neutral
Formula: C₁₆H₁₆N₂O₂

SMILES:

Oc1ccc(cc1)/C(=N\N=C(/C)\c1ccc(O)cc1)/C

InChI:

InChI=1/C16H16N2O2/c1-11(13-3-7-15(19)8-4-13)17-18-12(2)14-5-9-16(20)10-6-14/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)=96.1409 kcal/mol

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

Topological Properties
Globularity: 0.0517322	Sterimol/B1: 1.969	Sterimol/B2: 2.54026	Sterimol/B3: 3.27497
Sterimol/B4: 7.60945	Sterimol/L: 15.6826

Surface and Volume Properties
Accessible surface: 515.551	Positive charged surface: 314.449	Negative charged surface: 201.103	Volume: 268.5
Hydrophobic surface: 395.836	Hydrophilic surface: 119.715

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.