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MMsINC code: MMs01914022

Type: Neutral
Formula: C₁₄H₁₃N₃O₅

SMILES:

O=C1NC(=O)NC(=O)C1=C(Nc1cc(ccc1)C(O)=O)CC

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/h3-6,15H,2H2,1H3,(H,20,21)(H2,16,17,18,19,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.7139 kcal/mol

Physical Properties
Molecular Weight: 303.274 g/mol	logS: -2.87808	SlogP: 0.8268	Reactive groups: 0

Topological Properties
Globularity: 0.116675	Sterimol/B1: 2.49502	Sterimol/B2: 2.53988	Sterimol/B3: 5.49305
Sterimol/B4: 7.53049	Sterimol/L: 15.2072

Surface and Volume Properties
Accessible surface: 497.98	Positive charged surface: 291.086	Negative charged surface: 206.893	Volume: 259.125
Hydrophobic surface: 194.301	Hydrophilic surface: 303.679

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

MMs01914023
IBS-ZINC05025778