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MMsINC code: MMs01916459

Type: Ionized
Formula: C₁₅H₁₄N₃O₅-

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)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=24.8457 kcal/mol

Physical Properties
Molecular Weight: 316.293 g/mol	logS: -2.72478	SlogP: -0.2136	Reactive groups: 0

Topological Properties
Globularity: 0.0285405	Sterimol/B1: 2.16568	Sterimol/B2: 2.27179	Sterimol/B3: 3.41931
Sterimol/B4: 6.8919	Sterimol/L: 16.2283

Surface and Volume Properties
Accessible surface: 527.739	Positive charged surface: 319.022	Negative charged surface: 208.717	Volume: 279.25
Hydrophobic surface: 346.413	Hydrophilic surface: 181.326

Pharmacophoric Properties
Hydrogen bond donors: 1	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

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Parent related molecule:

MMs01916458
IBS-ZINC05033008