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MMsINC code: MMs03157547

Type: Ionized
Formula: C₁₅H₁₁N₂O₅-

SMILES:

Oc1ccc(cc1[N+](=O)[O-])\C=N\Cc1ccc(cc1)C(=O)[O-]

InChI:

InChI=1/C15H12N2O5/c18-14-6-3-11(7-13(14)17(21)22)9-16-8-10-1-4-12(5-2-10)15(19)20/h1-7,9,18H,8H2,(H,19,20)/p-1/b16-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.5229 kcal/mol

Physical Properties
Molecular Weight: 299.262 g/mol	logS: -3.91179	SlogP: 1.5494	Reactive groups: 0

Topological Properties
Globularity: 0.117439	Sterimol/B1: 2.88445	Sterimol/B2: 3.95925	Sterimol/B3: 4.57667
Sterimol/B4: 6.01692	Sterimol/L: 15.2774

Surface and Volume Properties
Accessible surface: 517.266	Positive charged surface: 239.918	Negative charged surface: 277.348	Volume: 262.625
Hydrophobic surface: 293.547	Hydrophilic surface: 223.719

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:

MMs03157546
PUBCHEM-ZINC04690767