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MMsINC code: MMs00834165

Type: Ionized
Formula: C₁₄H₁₀N₃O₄-

SMILES:

O=C1N(C(Cc2nc[nH]c2)C(=O)[O-])C(=O)c2c1cccc2

InChI:

InChI=1/C14H11N3O4/c18-12-9-3-1-2-4-10(9)13(19)17(12)11(14(20)21)5-8-6-15-7-16-8/h1-4,6-7,11H,5H2,(H,15,16)(H,20,21)/p-1/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.6568 kcal/mol

Physical Properties
Molecular Weight: 284.251 g/mol	logS: -2.77753	SlogP: -0.63313	Reactive groups: 0

Topological Properties
Globularity: 0.174899	Sterimol/B1: 3.51762	Sterimol/B2: 3.95008	Sterimol/B3: 4.16609
Sterimol/B4: 6.45511	Sterimol/L: 12.2716

Surface and Volume Properties
Accessible surface: 472.455	Positive charged surface: 259.553	Negative charged surface: 212.902	Volume: 246.625
Hydrophobic surface: 280.679	Hydrophilic surface: 191.776

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 2	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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Parent related molecule:

MMs00834164
CHEMDIV-ZINC00130002