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MMsINC code: MMs01847642

Type: Neutral
Formula: C₁₆H₁₅N₃O₅

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)/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.2685 kcal/mol

Physical Properties
Molecular Weight: 329.312 g/mol	logS: -2.79649	SlogP: 1.191	Reactive groups: 1

Topological Properties
Globularity: 0.110188	Sterimol/B1: 2.097	Sterimol/B2: 3.72583	Sterimol/B3: 4.19923
Sterimol/B4: 6.83403	Sterimol/L: 17.6206

Surface and Volume Properties
Accessible surface: 547.167	Positive charged surface: 298.131	Negative charged surface: 249.036	Volume: 291.5
Hydrophobic surface: 238.693	Hydrophilic surface: 308.474

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 5	Acid groups: 0	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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Ions/Tautomers related molecules

MMs01847643
IBS-ZINC02378174