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MMsINC code: MMs03404408

Type: Neutral
Formula: C₁₄H₁₃N₃O₅

SMILES:

O=C1NC(=O)NC(=O)C1/C(/Nc1cc(ccc1)C(O)=O)=C\C

InChI:

InChI=1/C14H13N3O5/c1-2-9(10-11(18)16-14(22)17-12(10)19)15-8-5-3-4-7(6-8)13(20)21/h2-6,10,15H,1H3,(H,20,21)(H2,16,17,18,19,22)/b9-2+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.815 kcal/mol

Physical Properties
Molecular Weight: 303.274 g/mol	logS: -2.4232	SlogP: 0.6827	Reactive groups: 0

Topological Properties
Globularity: 0.125125	Sterimol/B1: 2.13111	Sterimol/B2: 2.95565	Sterimol/B3: 5.01416
Sterimol/B4: 7.57242	Sterimol/L: 14.1182

Surface and Volume Properties
Accessible surface: 499.481	Positive charged surface: 269.774	Negative charged surface: 229.707	Volume: 258.5
Hydrophobic surface: 206.136	Hydrophilic surface: 293.345

Pharmacophoric Properties
Hydrogen bond donors: 5	Hydrogen bond acceptors: 5	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

MMs03404409
PUBCHEM-ZINC05829202