MMsINC Database Search


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MMsINC code: MMs02534358

Type: Neutral
Formula: C₁₅H₁₆N₂O₃

SMILES:

Oc1c(C(OCC)=O)c([nH]c1\C=N\c1ccccc1)C

InChI:

InChI=1/C15H16N2O3/c1-3-20-15(19)13-10(2)17-12(14(13)18)9-16-11-7-5-4-6-8-11/h4-9,17-18H,3H2,1-2H3/b16-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.289 kcal/mol

Physical Properties
Molecular Weight: 272.304 g/mol	logS: -2.56614	SlogP: 2.95602	Reactive groups: 0

Topological Properties
Globularity: 0.0356274	Sterimol/B1: 2.27858	Sterimol/B2: 2.31273	Sterimol/B3: 4.40469
Sterimol/B4: 7.45365	Sterimol/L: 17.1052

Surface and Volume Properties
Accessible surface: 548.273	Positive charged surface: 347.522	Negative charged surface: 200.751	Volume: 266.875
Hydrophobic surface: 400.08	Hydrophilic surface: 148.193

Pharmacophoric Properties
Hydrogen bond donors: 2	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.