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MMsINC code: MMs02623893

Type: Ionized
Formula: C₁₆H₁₆N₃O₅-

SMILES:

OC=1N(C)C(=O)N(C)C(=O)C=1/C(/Nc1cc(ccc1)C(=O)[O-])=C/C

InChI:

InChI=1/C16H17N3O5/c1-4-11(17-10-7-5-6-9(8-10)15(22)23)12-13(20)18(2)16(24)19(3)14(12)21/h4-8,17,20H,1-3H3,(H,22,23)/p-1/b11-4-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.2586 kcal/mol

Physical Properties
Molecular Weight: 330.32 g/mol	logS: -2.57333	SlogP: 0.6592	Reactive groups: 0

Topological Properties
Globularity: 0.259764	Sterimol/B1: 2.16059	Sterimol/B2: 4.19619	Sterimol/B3: 4.49904
Sterimol/B4: 9.39474	Sterimol/L: 13.8958

Surface and Volume Properties
Accessible surface: 552.641	Positive charged surface: 342.07	Negative charged surface: 210.572	Volume: 297.75
Hydrophobic surface: 359.247	Hydrophilic surface: 193.394

Pharmacophoric Properties
Hydrogen bond donors: 2	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:

MMs02623892
PHARMEK-ZINC01884595