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MMsINC code: MMs00491852

Type: Ionized
Formula: C₁₅H₁₁N₂O₅-

SMILES:

O(C)c1ccc([N+](=O)[O-])cc1\C=N\c1cc(ccc1)C(=O)[O-]

InChI:

InChI=1/C15H12N2O5/c1-22-14-6-5-13(17(20)21)8-11(14)9-16-12-4-2-3-10(7-12)15(18)19/h2-9H,1H3,(H,18,19)/p-1/b16-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.1778 kcal/mol

Physical Properties
Molecular Weight: 299.262 g/mol	logS: -4.38008	SlogP: 1.7175	Reactive groups: 0

Topological Properties
Globularity: 0.0872086	Sterimol/B1: 2.21222	Sterimol/B2: 3.37874	Sterimol/B3: 4.95193
Sterimol/B4: 8.73826	Sterimol/L: 15.6091

Surface and Volume Properties
Accessible surface: 532.939	Positive charged surface: 270.326	Negative charged surface: 262.613	Volume: 263.875
Hydrophobic surface: 346.277	Hydrophilic surface: 186.662

Pharmacophoric Properties
Hydrogen bond donors: 0	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:

MMs00491851
CHEMBLOCK-ZINC00060056