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MMsINC code: MMs01971145

Type: Ionized
Formula: C₁₅H₁₆N₃O₆-

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)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.6035 kcal/mol

Physical Properties
Molecular Weight: 334.308 g/mol	logS: -2.50345	SlogP: -1.219	Reactive groups: 0

Topological Properties
Globularity: 0.0110359	Sterimol/B1: 2.58068	Sterimol/B2: 2.64865	Sterimol/B3: 2.68693
Sterimol/B4: 8.39536	Sterimol/L: 18.5843

Surface and Volume Properties
Accessible surface: 597.645	Positive charged surface: 394.037	Negative charged surface: 198.072	Volume: 294.875
Hydrophobic surface: 371.045	Hydrophilic surface: 226.6

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	Acid groups: 2	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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Parent related molecule:

MMs01971144
IBS-ZINC06760566