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MMsINC code: MMs02408290

Type: Ionized
Formula: C₁₄H₁₀N₃O₅-

SMILES:

Oc1ccc(N=Nc2ccc(cc2[N+](=O)[O-])C)cc1C(=O)[O-]

InChI:

InChI=1/C14H11N3O5/c1-8-2-4-11(12(6-8)17(21)22)16-15-9-3-5-13(18)10(7-9)14(19)20/h2-7,18H,1H3,(H,19,20)/p-1/b16-15+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.0266 kcal/mol

Physical Properties
Molecular Weight: 300.25 g/mol	logS: -4.40973	SlogP: 2.38772	Reactive groups: 0

Topological Properties
Globularity: 0.018687	Sterimol/B1: 2.93635	Sterimol/B2: 3.01846	Sterimol/B3: 4.15593
Sterimol/B4: 5.47536	Sterimol/L: 15.9299

Surface and Volume Properties
Accessible surface: 509.713	Positive charged surface: 211.426	Negative charged surface: 298.287	Volume: 254.25
Hydrophobic surface: 321.929	Hydrophilic surface: 187.784

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

search links for this molecule:

Parent related molecule:

MMs02408289
NCID-ZINC04803975