MMsINC Database Search


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MMsINC code: MMs00324062

Type: Ionized
Formula: C₁₄H₈N₂O₄-2

SMILES:

O=C([O-])c1ccc(N=Nc2ccc(cc2)C(=O)[O-])cc1

InChI:

InChI=1/C14H10N2O4/c17-13(18)9-1-5-11(6-2-9)15-16-12-7-3-10(4-8-12)14(19)20/h1-8H,(H,17,18)(H,19,20)/p-2/b16-15+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.6404 kcal/mol

Physical Properties
Molecular Weight: 268.228 g/mol	logS: -3.73738	SlogP: 0.829	Reactive groups: 0

Topological Properties
Globularity: 0.00447232	Sterimol/B1: 2.34391	Sterimol/B2: 2.44912	Sterimol/B3: 2.56157
Sterimol/B4: 4.86935	Sterimol/L: 16.757

Surface and Volume Properties
Accessible surface: 482.427	Positive charged surface: 188.324	Negative charged surface: 294.103	Volume: 233.5
Hydrophobic surface: 304.668	Hydrophilic surface: 177.759

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:

MMs00324061
ASINEX-ZINC04309722