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MMsINC code: MMs01971144

Type: Neutral
Formula: C₁₅H₁₇N₃O₆

SMILES:

O(C)c1c2c([nH]c(c2)C(=O)NCC(=O)NCC(O)=O)c(OC)cc1

InChI:

InChI=1/C15H17N3O6/c1-23-10-3-4-11(24-2)14-8(10)5-9(18-14)15(22)17-6-12(19)16-7-13(20)21/h3-5,18H,6-7H2,1-2H3,(H,16,19)(H,17,22)(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.0304 kcal/mol

Physical Properties
Molecular Weight: 335.316 g/mol	logS: -2.243	SlogP: 0.1157	Reactive groups: 0

Topological Properties
Globularity: 0.00651552	Sterimol/B1: 2.37735	Sterimol/B2: 2.37761	Sterimol/B3: 2.53679
Sterimol/B4: 8.72005	Sterimol/L: 19.243

Surface and Volume Properties
Accessible surface: 597.355	Positive charged surface: 414.854	Negative charged surface: 176.415	Volume: 297.75
Hydrophobic surface: 352.654	Hydrophilic surface: 244.701

Pharmacophoric Properties
Hydrogen bond donors: 5	Hydrogen bond acceptors: 6	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

MMs01971145
IBS-ZINC06760566