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MMsINC code: MMs03076952

Type: Ionized
Formula: C₁₄H₈N₂O₆-2

SMILES:

Oc1ccc(N=Nc2cc(C(=O)[O-])c(O)cc2)cc1C(=O)[O-]

InChI:

InChI=1/C14H10N2O6/c17-11-3-1-7(5-9(11)13(19)20)15-16-8-2-4-12(18)10(6-8)14(21)22/h1-6,17-18H,(H,19,20)(H,21,22)/p-2/b16-15-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.8629 kcal/mol

Physical Properties
Molecular Weight: 300.226 g/mol	logS: -3.01348	SlogP: 0.2402	Reactive groups: 0

Topological Properties
Globularity: 0.142523	Sterimol/B1: 2.5225	Sterimol/B2: 3.9716	Sterimol/B3: 4.09429
Sterimol/B4: 5.3164	Sterimol/L: 14.3595

Surface and Volume Properties
Accessible surface: 473.345	Positive charged surface: 191.648	Negative charged surface: 281.697	Volume: 245.125
Hydrophobic surface: 242.793	Hydrophilic surface: 230.552

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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

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Parent related molecule:

MMs03076951
PUBCHEM-ZINC03812865