MMsINC Database Search


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MMsINC code: MMs03801792

Type: Ionized
Formula: C₁₃H₉N₂O₄-

SMILES:

Oc1cc(O)ccc1N=Nc1ccccc1C(=O)[O-]

InChI:

InChI=1/C13H10N2O4/c16-8-5-6-11(12(17)7-8)15-14-10-4-2-1-3-9(10)13(18)19/h1-7,16-17H,(H,18,19)/p-1/b15-14+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.0084 kcal/mol

Physical Properties
Molecular Weight: 257.225 g/mol	logS: -2.78363	SlogP: 1.8767	Reactive groups: 0

Topological Properties
Globularity: 0.00657158	Sterimol/B1: 2.27851	Sterimol/B2: 2.51257	Sterimol/B3: 3.53531
Sterimol/B4: 5.76609	Sterimol/L: 14.5781

Surface and Volume Properties
Accessible surface: 454.1	Positive charged surface: 214.462	Negative charged surface: 239.639	Volume: 226.125
Hydrophobic surface: 296.214	Hydrophilic surface: 157.886

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

MMs03801791
PUBCHEM-ZINC06567826