MMsINC Database Search


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

MMsINC code: MMs03518793

Type: Neutral
Formula: C₁₇H₁₆N₂O₃

SMILES:

Oc1cc(ccc1O)CC\N=C\c1c2c([nH]c1O)cccc2

InChI:

InChI=1/C17H16N2O3/c20-15-6-5-11(9-16(15)21)7-8-18-10-13-12-3-1-2-4-14(12)19-17(13)22/h1-6,9-10,19-22H,7-8H2/b18-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.6442 kcal/mol

Physical Properties
Molecular Weight: 296.326 g/mol	logS: -2.83044	SlogP: 2.94627	Reactive groups: 0

Topological Properties
Globularity: 0.0163618	Sterimol/B1: 2.53685	Sterimol/B2: 2.81363	Sterimol/B3: 3.09335
Sterimol/B4: 6.76434	Sterimol/L: 18.0326

Surface and Volume Properties
Accessible surface: 560.917	Positive charged surface: 340.56	Negative charged surface: 214.513	Volume: 283.5
Hydrophobic surface: 377.497	Hydrophilic surface: 183.42

Pharmacophoric Properties
Hydrogen bond donors: 4	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.