MMsINC Database Search


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MMsINC code: MMs03779047

Type: Neutral
Formula: C₁₆H₁₆N₂O₄

SMILES:

O(C)c1ccc(cc1)/C(/NO)=C(/N=O)\c1ccc(OC)cc1

InChI:

InChI=1/C16H16N2O4/c1-21-13-7-3-11(4-8-13)15(17-19)16(18-20)12-5-9-14(22-2)10-6-12/h3-10,17,19H,1-2H3/b16-15+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=143.161 kcal/mol

Physical Properties
Molecular Weight: 300.314 g/mol	logS: -3.78619	SlogP: 3.2748	Reactive groups: 0

Topological Properties
Globularity: 0.0713889	Sterimol/B1: 2.31039	Sterimol/B2: 3.66896	Sterimol/B3: 4.03188
Sterimol/B4: 5.48876	Sterimol/L: 17.8945

Surface and Volume Properties
Accessible surface: 534.458	Positive charged surface: 369.843	Negative charged surface: 164.614	Volume: 280.375
Hydrophobic surface: 452.907	Hydrophilic surface: 81.551

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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.