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MMsINC code: MMs03151964

Type: Ionized
Formula: C₁₆H₁₁N₂O₅-

SMILES:

Oc1ccc([N+](=O)[O-])cc1\C=N\c1cc(ccc1)\C=C\C(=O)[O-]

InChI:

InChI=1/C16H12N2O5/c19-15-6-5-14(18(22)23)9-12(15)10-17-13-3-1-2-11(8-13)4-7-16(20)21/h1-10,19H,(H,20,21)/p-1/b7-4+,17-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.6965 kcal/mol

Physical Properties
Molecular Weight: 311.273 g/mol	logS: -4.47357	SlogP: 1.8141	Reactive groups: 0

Topological Properties
Globularity: 0.0936753	Sterimol/B1: 2.4762	Sterimol/B2: 3.78781	Sterimol/B3: 4.7021
Sterimol/B4: 8.17987	Sterimol/L: 16.3699

Surface and Volume Properties
Accessible surface: 550.434	Positive charged surface: 240.085	Negative charged surface: 310.35	Volume: 273.375
Hydrophobic surface: 315.727	Hydrophilic surface: 234.707

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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:

MMs03151963
PUBCHEM-ZINC04673468