MMsINC Database Search


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MMsINC code: MMs01913820

Type: Neutral
Formula: C₁₆H₁₇N₃O₅

SMILES:

O=C1NC(=O)NC(=O)C1=C(Nc1ccc(cc1)C(OCC)=O)CC

InChI:

InChI=1/C16H17N3O5/c1-3-11(12-13(20)18-16(23)19-14(12)21)17-10-7-5-9(6-8-10)15(22)24-4-2/h5-8,17H,3-4H2,1-2H3,(H2,18,19,20,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.1807 kcal/mol

Physical Properties
Molecular Weight: 331.328 g/mol	logS: -3.61762	SlogP: 1.3053	Reactive groups: 0

Topological Properties
Globularity: 0.130212	Sterimol/B1: 2.36783	Sterimol/B2: 3.73182	Sterimol/B3: 4.97728
Sterimol/B4: 7.62638	Sterimol/L: 16.9134

Surface and Volume Properties
Accessible surface: 566.202	Positive charged surface: 358.608	Negative charged surface: 207.595	Volume: 295.875
Hydrophobic surface: 300.269	Hydrophilic surface: 265.933

Pharmacophoric Properties
Hydrogen bond donors: 3	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.