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MMsINC code: MMs03327233

Type: Neutral
Formula: C₁₆H₁₅N₃O₅

SMILES:

OC=1N(CC=C)C(=O)NC(=O)C=1/C(=N/c1cc(ccc1)C(O)=O)/C

InChI:

InChI=1/C16H15N3O5/c1-3-7-19-14(21)12(13(20)18-16(19)24)9(2)17-11-6-4-5-10(8-11)15(22)23/h3-6,8,21H,1,7H2,2H3,(H,22,23)(H,18,20,24)/b17-9-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=28.2408 kcal/mol

Physical Properties
Molecular Weight: 329.312 g/mol	logS: -3.00291	SlogP: 1.9846	Reactive groups: 0

Topological Properties
Globularity: 0.34155	Sterimol/B1: 2.35398	Sterimol/B2: 2.41557	Sterimol/B3: 6.39486
Sterimol/B4: 8.17764	Sterimol/L: 12.699

Surface and Volume Properties
Accessible surface: 536.188	Positive charged surface: 306.55	Negative charged surface: 229.638	Volume: 291.75
Hydrophobic surface: 263.553	Hydrophilic surface: 272.635

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 6	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

MMs03327234
PUBCHEM-ZINC05624719