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MMsINC code: MMs01847643

Type: Ionized
Formula: C₁₆H₁₄N₃O₅-

SMILES:

O=C1N(CC=C)C(=O)NC(=O)C1C(Nc1ccc(cc1)C(=O)[O-])=C

InChI:

InChI=1/C16H15N3O5/c1-3-8-19-14(21)12(13(20)18-16(19)24)9(2)17-11-6-4-10(5-7-11)15(22)23/h3-7,12,17H,1-2,8H2,(H,22,23)(H,18,20,24)/p-1/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=19.8043 kcal/mol

Physical Properties
Molecular Weight: 328.304 g/mol	logS: -3.05694	SlogP: -0.1437	Reactive groups: 1

Topological Properties
Globularity: 0.140474	Sterimol/B1: 2.097	Sterimol/B2: 3.49985	Sterimol/B3: 4.28504
Sterimol/B4: 6.63542	Sterimol/L: 16.8996

Surface and Volume Properties
Accessible surface: 557.167	Positive charged surface: 273.701	Negative charged surface: 283.466	Volume: 291.5
Hydrophobic surface: 253.776	Hydrophilic surface: 303.391

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 2	Basic groups: 0
Chiral centers: 1

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:

MMs01847642
IBS-ZINC02378174