MMsINC Database Search


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MMsINC code: MMs00059604

Type: Neutral
Formula: C₁₇H₁₆N₂O₃

SMILES:

O(C(=O)Cn1c2c(nc1C(O)c1ccccc1)cccc2)C

InChI:

InChI=1/C17H16N2O3/c1-22-15(20)11-19-14-10-6-5-9-13(14)18-17(19)16(21)12-7-3-2-4-8-12/h2-10,16,21H,11H2,1H3/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.0744 kcal/mol

Physical Properties
Molecular Weight: 296.326 g/mol	logS: -3.4775	SlogP: 2.6529	Reactive groups: 1

Topological Properties
Globularity: 0.18423	Sterimol/B1: 2.48307	Sterimol/B2: 3.03235	Sterimol/B3: 4.83633
Sterimol/B4: 9.11688	Sterimol/L: 13.0361

Surface and Volume Properties
Accessible surface: 510.145	Positive charged surface: 311.82	Negative charged surface: 198.325	Volume: 284.125
Hydrophobic surface: 428.707	Hydrophilic surface: 81.438

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.