MMsINC Database Search


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MMsINC code: MMs00122518

Type: Neutral
Formula: C₁₅H₁₇N₃O₃

SMILES:

O(CC(C)C)C(=O)n1nc(cc1)C(=O)Nc1ccccc1

InChI:

InChI=1/C15H17N3O3/c1-11(2)10-21-15(20)18-9-8-13(17-18)14(19)16-12-6-4-3-5-7-12/h3-9,11H,10H2,1-2H3,(H,16,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.5778 kcal/mol

Physical Properties
Molecular Weight: 287.319 g/mol	logS: -3.03272	SlogP: 2.7761	Reactive groups: 0

Topological Properties
Globularity: 0.0231805	Sterimol/B1: 2.33792	Sterimol/B2: 3.41925	Sterimol/B3: 3.7676
Sterimol/B4: 7.20291	Sterimol/L: 16.9032

Surface and Volume Properties
Accessible surface: 563.141	Positive charged surface: 337.375	Negative charged surface: 225.766	Volume: 277.75
Hydrophobic surface: 393.542	Hydrophilic surface: 169.599

Pharmacophoric Properties
Hydrogen bond donors: 1	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.