MMsINC Database Search


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MMsINC code: MMs00025403

Type: Ionized
Formula: C₁₄H₆N₂O₄-2

SMILES:

O=C([O-])c1nc2c(cc1)ccc1c2nc(cc1)C(=O)[O-]

InChI:

InChI=1/C14H8N2O4/c17-13(18)9-5-3-7-1-2-8-4-6-10(14(19)20)16-12(8)11(7)15-9/h1-6H,(H,17,18)(H,19,20)/p-2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=131.472 kcal/mol

Physical Properties
Molecular Weight: 266.212 g/mol	logS: -3.3275	SlogP: -0.49	Reactive groups: 0

Topological Properties
Globularity: 3.03536e-08	Sterimol/B1: 2.097	Sterimol/B2: 2.09769	Sterimol/B3: 2.4352
Sterimol/B4: 7.82602	Sterimol/L: 13.2881

Surface and Volume Properties
Accessible surface: 445.256	Positive charged surface: 179.5	Negative charged surface: 254.685	Volume: 223.5
Hydrophobic surface: 231.058	Hydrophilic surface: 214.198

Pharmacophoric Properties
Hydrogen bond donors: 0	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:

MMs00025402
ALFAAESAR-ZINC05225031