MMsINC Database Search


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MMsINC code: MMs00018656

Type: Neutral
Formula: C₁₆H₁₆N₂O₄

SMILES:

O(C)c1cc(ccc1O)\C=N/N=C/c1cc(OC)c(O)cc1

InChI:

InChI=1/C16H16N2O4/c1-21-15-7-11(3-5-13(15)19)9-17-18-10-12-4-6-14(20)16(8-12)22-2/h3-10,19-20H,1-2H3/b17-9-,18-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=143.857 kcal/mol

Physical Properties
Molecular Weight: 300.314 g/mol	logS: -2.86976	SlogP: 2.568	Reactive groups: 0

Topological Properties
Globularity: 0.0100096	Sterimol/B1: 2.38587	Sterimol/B2: 2.71519	Sterimol/B3: 4.13748
Sterimol/B4: 5.11717	Sterimol/L: 17.964

Surface and Volume Properties
Accessible surface: 541.239	Positive charged surface: 394.72	Negative charged surface: 146.519	Volume: 279.875
Hydrophobic surface: 364.895	Hydrophilic surface: 176.344

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 6	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.