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MMsINC code: MMs03199274

Type: Neutral
Formula: C₁₇H₁₇N₃O₅

SMILES:

OC(=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)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.3965 kcal/mol

Physical Properties
Molecular Weight: 343.339 g/mol	logS: -1.62227	SlogP: 2.4616	Reactive groups: 0

Topological Properties
Globularity: 0.0300314	Sterimol/B1: 2.69184	Sterimol/B2: 4.51676	Sterimol/B3: 4.64055
Sterimol/B4: 5.09959	Sterimol/L: 20.5883

Surface and Volume Properties
Accessible surface: 606.357	Positive charged surface: 400.985	Negative charged surface: 205.372	Volume: 308.625
Hydrophobic surface: 356.082	Hydrophilic surface: 250.275

Pharmacophoric Properties
Hydrogen bond donors: 6	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

MMs03199275
PUBCHEM-ZINC05094709