MMsINC Database Search


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MMsINC code: MMs02336925

Type: Neutral
Formula: C₁₆H₁₆N₂O₂

SMILES:

O(CC)c1ccccc1\C=N\N=C\c1ccccc1O

InChI:

InChI=1/C16H16N2O2/c1-2-20-16-10-6-4-8-14(16)12-18-17-11-13-7-3-5-9-15(13)19/h3-12,19H,2H2,1H3/b17-11+,18-12+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.6902 kcal/mol

Physical Properties
Molecular Weight: 268.316 g/mol	logS: -3.50854	SlogP: 3.2439	Reactive groups: 0

Topological Properties
Globularity: 0.00715659	Sterimol/B1: 2.37209	Sterimol/B2: 2.38149	Sterimol/B3: 2.46812
Sterimol/B4: 8.3357	Sterimol/L: 16.3996

Surface and Volume Properties
Accessible surface: 527.859	Positive charged surface: 345.533	Negative charged surface: 182.326	Volume: 270.5
Hydrophobic surface: 427.33	Hydrophilic surface: 100.529

Pharmacophoric Properties
Hydrogen bond donors: 1	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.