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MMsINC code: MMs01087072

Type: Ionized
Formula: C₁₄H₈N₂O₅-2

SMILES:

O=C(Nc1ncccc1)c1cc(ccc1C(=O)[O-])C(=O)[O-]

InChI:

InChI=1/C14H10N2O5/c17-12(16-11-3-1-2-6-15-11)10-7-8(13(18)19)4-5-9(10)14(20)21/h1-7H,(H,18,19)(H,20,21)(H,15,16,17)/p-2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.4137 kcal/mol

Physical Properties
Molecular Weight: 284.227 g/mol	logS: -2.86769	SlogP: -0.9391	Reactive groups: 0

Topological Properties
Globularity: 0.0119462	Sterimol/B1: 2.097	Sterimol/B2: 3.2805	Sterimol/B3: 4.59166
Sterimol/B4: 5.44329	Sterimol/L: 15.5143

Surface and Volume Properties
Accessible surface: 469.624	Positive charged surface: 219.137	Negative charged surface: 250.487	Volume: 239.875
Hydrophobic surface: 259.595	Hydrophilic surface: 210.029

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 4	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

search links for this molecule:

Parent related molecule:

MMs01087071
CHEMSTAR-ZINC04015754