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MMsINC code: MMs01914023

Type: Ionized
Formula: C₁₄H₁₂N₃O₅-

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)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=7.2133 kcal/mol

Physical Properties
Molecular Weight: 302.266 g/mol	logS: -3.13853	SlogP: -0.5079	Reactive groups: 0

Topological Properties
Globularity: 0.10272	Sterimol/B1: 2.26614	Sterimol/B2: 2.56101	Sterimol/B3: 5.34596
Sterimol/B4: 6.70045	Sterimol/L: 15.5094

Surface and Volume Properties
Accessible surface: 501.071	Positive charged surface: 259.81	Negative charged surface: 241.261	Volume: 259.125
Hydrophobic surface: 207.341	Hydrophilic surface: 293.73

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	Acid groups: 2	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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Parent related molecule:

MMs01914022
IBS-ZINC05025778