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MMsINC code: MMs01916458

Type: Neutral
Formula: C₁₅H₁₅N₃O₅

SMILES:

O=C1N(C)C(=O)N(C)C(=O)C1=C(Nc1ccc(cc1)C(O)=O)C

InChI:

InChI=1/C15H15N3O5/c1-8(16-10-6-4-9(5-7-10)14(21)22)11-12(19)17(2)15(23)18(3)13(11)20/h4-7,16H,1-3H3,(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.4558 kcal/mol

Physical Properties
Molecular Weight: 317.301 g/mol	logS: -2.46433	SlogP: 1.1211	Reactive groups: 0

Topological Properties
Globularity: 0.095586	Sterimol/B1: 2.15146	Sterimol/B2: 2.26346	Sterimol/B3: 5.21874
Sterimol/B4: 6.82159	Sterimol/L: 15.4817

Surface and Volume Properties
Accessible surface: 533.301	Positive charged surface: 357.954	Negative charged surface: 175.346	Volume: 280.125
Hydrophobic surface: 339.705	Hydrophilic surface: 193.596

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	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

MMs01916459
IBS-ZINC05033008