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MMsINC code: MMs01728101

Type: Ionized
Formula: C₁₄H₈N₂O₅-2

SMILES:

O=C([O-])c1ccc(N=[N+]([O-])c2ccc(cc2)C(=O)[O-])cc1

InChI:

InChI=1/C14H10N2O5/c17-13(18)9-1-5-11(6-2-9)15-16(21)12-7-3-10(4-8-12)14(19)20/h1-8H,(H,17,18)(H,19,20)/p-2/b16-15-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.3706 kcal/mol

Physical Properties
Molecular Weight: 284.227 g/mol	logS: -4.07067	SlogP: 0.3393	Reactive groups: 0

Topological Properties
Globularity: 0.0562573	Sterimol/B1: 2.43348	Sterimol/B2: 3.58152	Sterimol/B3: 4.02999
Sterimol/B4: 4.84454	Sterimol/L: 17.1067

Surface and Volume Properties
Accessible surface: 495.264	Positive charged surface: 183.518	Negative charged surface: 311.746	Volume: 244.125
Hydrophobic surface: 289.91	Hydrophilic surface: 205.354

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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

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Parent related molecule:

MMs01728100
FRINTON-ZINC04536347