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MMsINC code: MMs00115356

Type: Ionized
Formula: C₁₇H₁₆N₃O₄-

SMILES:

O(C)c1ccccc1NCC(=O)N\N=C\c1ccc(cc1)C(=O)[O-]

InChI:

InChI=1/C17H17N3O4/c1-24-15-5-3-2-4-14(15)18-11-16(21)20-19-10-12-6-8-13(9-7-12)17(22)23/h2-10,18H,11H2,1H3,(H,20,21)(H,22,23)/p-1/b19-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.699 kcal/mol

Physical Properties
Molecular Weight: 326.332 g/mol	logS: -3.64128	SlogP: 0.6209	Reactive groups: 0

Topological Properties
Globularity: 0.00285281	Sterimol/B1: 2.39489	Sterimol/B2: 2.43331	Sterimol/B3: 2.4576
Sterimol/B4: 7.57941	Sterimol/L: 20.5695

Surface and Volume Properties
Accessible surface: 609.222	Positive charged surface: 365.956	Negative charged surface: 243.266	Volume: 307.375
Hydrophobic surface: 418.274	Hydrophilic surface: 190.948

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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

search links for this molecule:

Parent related molecule:

MMs00115355
ASINEX-ZINC00307954