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MMsINC code: MMs00062856

Type: Ionized
Formula: C₁₅H₈N₂O₇-2

SMILES:

O=C(Nc1ccc(cc1)C(=O)[O-])c1ccc([N+](=O)[O-])cc1C(=O)[O-]

InChI:

InChI=1/C15H10N2O7/c18-13(16-9-3-1-8(2-4-9)14(19)20)11-6-5-10(17(23)24)7-12(11)15(21)22/h1-7H,(H,16,18)(H,19,20)(H,21,22)/p-2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.0913 kcal/mol

Physical Properties
Molecular Weight: 328.236 g/mol	logS: -4.6048	SlogP: -0.4259	Reactive groups: 0

Topological Properties
Globularity: 0.01081	Sterimol/B1: 2.15548	Sterimol/B2: 3.4956	Sterimol/B3: 3.56801
Sterimol/B4: 5.1689	Sterimol/L: 17.3169

Surface and Volume Properties
Accessible surface: 513.402	Positive charged surface: 178.898	Negative charged surface: 334.504	Volume: 262.375
Hydrophobic surface: 241.388	Hydrophilic surface: 272.014

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 4	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:

MMs00062855
ASINEX-ZINC00041685