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MMsINC code: MMs02164089

Type: Ionized
Formula: C₁₆H₉N₂O₅-

SMILES:

O1c2c(c(N=Nc3ccccc3)c(O)cc2)C(=O)C=C1C(=O)[O-]

InChI:

InChI=1/C16H10N2O5/c19-10-6-7-12-14(11(20)8-13(23-12)16(21)22)15(10)18-17-9-4-2-1-3-5-9/h1-8,19H,(H,21,22)/p-1/b18-17-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.7943 kcal/mol

Physical Properties
Molecular Weight: 309.257 g/mol	logS: -4.56773	SlogP: 2.0165	Reactive groups: 1

Topological Properties
Globularity: 0.1936	Sterimol/B1: 2.38323	Sterimol/B2: 2.9631	Sterimol/B3: 5.51269
Sterimol/B4: 6.94163	Sterimol/L: 13.4799

Surface and Volume Properties
Accessible surface: 490.406	Positive charged surface: 214.829	Negative charged surface: 275.577	Volume: 265.375
Hydrophobic surface: 338.113	Hydrophilic surface: 152.293

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

MMs02164088
MAYBRIDGE-ZINC04300836