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MMsINC code: MMs03264188

Type: Ionized
Formula: C₁₇H₁₈N₃O₄-

SMILES:

OCCN(CCO)c1ccc(N=Nc2ccccc2C(=O)[O-])cc1

InChI:

InChI=1/C17H19N3O4/c21-11-9-20(10-12-22)14-7-5-13(6-8-14)18-19-16-4-2-1-3-15(16)17(23)24/h1-8,21-22H,9-12H2,(H,23,24)/p-1/b19-18+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.3987 kcal/mol

Physical Properties
Molecular Weight: 328.348 g/mol	logS: -3.02986	SlogP: 1.2565	Reactive groups: 0

Topological Properties
Globularity: 0.0706963	Sterimol/B1: 3.38897	Sterimol/B2: 4.05399	Sterimol/B3: 4.32829
Sterimol/B4: 5.35915	Sterimol/L: 16.4698

Surface and Volume Properties
Accessible surface: 573.279	Positive charged surface: 335.375	Negative charged surface: 237.904	Volume: 312.75
Hydrophobic surface: 417.649	Hydrophilic surface: 155.63

Pharmacophoric Properties
Hydrogen bond donors: 2	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:

MMs03264187
PUBCHEM-ZINC05421164