MMsINC Database Search


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MMsINC code: MMs00764464

Type: Neutral
Formula: C₁₆H₁₆N₂O₃

SMILES:

O(C)c1cc(ccc1)C(O\N=C(\N)/c1ccc(cc1)C)=O

InChI:

InChI=1/C16H16N2O3/c1-11-6-8-12(9-7-11)15(17)18-21-16(19)13-4-3-5-14(10-13)20-2/h3-10H,1-2H3,(H2,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.754 kcal/mol

Physical Properties
Molecular Weight: 284.315 g/mol	logS: -4.45253	SlogP: 2.48092	Reactive groups: 0

Topological Properties
Globularity: 0.00347523	Sterimol/B1: 2.37692	Sterimol/B2: 2.51234	Sterimol/B3: 2.95149
Sterimol/B4: 5.21847	Sterimol/L: 18.9262

Surface and Volume Properties
Accessible surface: 544.88	Positive charged surface: 332.872	Negative charged surface: 212.008	Volume: 276.25
Hydrophobic surface: 432.461	Hydrophilic surface: 112.419

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.