MMsINC Database Search


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MMsINC code: MMs02175040

Type: Neutral
Formula: C₁₆H₁₆N₂O₂

SMILES:

Oc1ccc(cc1)/C(=N/N=C(/C)\c1ccc(O)cc1)/C

InChI:

InChI=1/C16H16N2O2/c1-11(13-3-7-15(19)8-4-13)17-18-12(2)14-5-9-16(20)10-6-14/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)=84.3598 kcal/mol

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

Topological Properties
Globularity: 0.00748465	Sterimol/B1: 2.05004	Sterimol/B2: 2.18991	Sterimol/B3: 2.51206
Sterimol/B4: 6.42793	Sterimol/L: 17.4374

Surface and Volume Properties
Accessible surface: 520.201	Positive charged surface: 302.867	Negative charged surface: 217.334	Volume: 268.625
Hydrophobic surface: 395.574	Hydrophilic surface: 124.627

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.