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MMsINC code: MMs03199275

Type: Ionized
Formula: C₁₇H₁₅N₃O₅-2

SMILES:

O=C([O-])c1cc(NC(=O)CCC(=O)[O-])ccc1NCc1cccnc1

InChI:

InChI=1/C17H17N3O5/c21-15(5-6-16(22)23)20-12-3-4-14(13(8-12)17(24)25)19-10-11-2-1-7-18-9-11/h1-4,7-9,19H,5-6,10H2,(H,20,21)(H,22,23)(H,24,25)/p-2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.8583 kcal/mol

Physical Properties
Molecular Weight: 341.323 g/mol	logS: -2.14317	SlogP: -0.2078	Reactive groups: 0

Topological Properties
Globularity: 0.0241972	Sterimol/B1: 2.63661	Sterimol/B2: 4.49145	Sterimol/B3: 4.5854
Sterimol/B4: 4.68991	Sterimol/L: 20.6373

Surface and Volume Properties
Accessible surface: 593.872	Positive charged surface: 338.498	Negative charged surface: 255.375	Volume: 305.875
Hydrophobic surface: 348.238	Hydrophilic surface: 245.634

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 4	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:

MMs03199274
PUBCHEM-ZINC05094709