MMsINC Database Search


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MMsINC code: MMs00502261

Type: Neutral
Formula: C₁₇H₁₇N₃O₃

SMILES:

O(C)c1cc(ccc1OC)C(=O)NCc1[nH]c2c(n1)cccc2

InChI:

InChI=1/C17H17N3O3/c1-22-14-8-7-11(9-15(14)23-2)17(21)18-10-16-19-12-5-3-4-6-13(12)20-16/h3-9H,10H2,1-2H3,(H,18,21)(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.1754 kcal/mol

Physical Properties
Molecular Weight: 311.341 g/mol	logS: -3.65119	SlogP: 2.7765	Reactive groups: 0

Topological Properties
Globularity: 0.0401135	Sterimol/B1: 2.0609	Sterimol/B2: 3.71585	Sterimol/B3: 4.1588
Sterimol/B4: 7.89741	Sterimol/L: 17.3789

Surface and Volume Properties
Accessible surface: 584.792	Positive charged surface: 400.412	Negative charged surface: 184.38	Volume: 295
Hydrophobic surface: 470.219	Hydrophilic surface: 114.573

Pharmacophoric Properties
Hydrogen bond donors: 3	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.