MMsINC Database Search


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MMsINC code: MMs01729872

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)=98.3002 kcal/mol

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

Topological Properties
Globularity: 0.0897398	Sterimol/B1: 2.34423	Sterimol/B2: 3.00111	Sterimol/B3: 4.35427
Sterimol/B4: 7.68578	Sterimol/L: 12.9877

Surface and Volume Properties
Accessible surface: 503.659	Positive charged surface: 321.634	Negative charged surface: 182.025	Volume: 268.375
Hydrophobic surface: 432.47	Hydrophilic surface: 71.189

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

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Ions/Tautomers related molecules: no related molecules available.