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MMsINC code: MMs03524027

Type: Ionized
Formula: C₁₈H₁₂N₃O₅-

SMILES:

Oc1c(cc2c(cccc2)c1N=Nc1cc([N+](=O)[O-])ccc1C)C(=O)[O-]

InChI:

InChI=1/C18H13N3O5/c1-10-6-7-12(21(25)26)9-15(10)19-20-16-13-5-3-2-4-11(13)8-14(17(16)22)18(23)24/h2-9,22H,1H3,(H,23,24)/p-1/b20-19+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.6317 kcal/mol

Physical Properties
Molecular Weight: 350.31 g/mol	logS: -5.97416	SlogP: 3.54092	Reactive groups: 0

Topological Properties
Globularity: 0.00987618	Sterimol/B1: 2.4385	Sterimol/B2: 2.48595	Sterimol/B3: 3.01561
Sterimol/B4: 8.50008	Sterimol/L: 14.9028

Surface and Volume Properties
Accessible surface: 549.058	Positive charged surface: 228.186	Negative charged surface: 310.635	Volume: 301.125
Hydrophobic surface: 367.606	Hydrophilic surface: 181.452

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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:

MMs03524026
PUBCHEM-ZINC06071184