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MMsINC code: MMs00465472

Type: Ionized
Formula: C₁₄H₆N₂O₈-2

SMILES:

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

InChI:

InChI=1/C14H8N2O8/c17-13(18)7-1-3-9(11(5-7)15(21)22)10-4-2-8(14(19)20)6-12(10)16(23)24/h1-6H,(H,17,18)(H,19,20)/p-2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.1258 kcal/mol

Physical Properties
Molecular Weight: 330.208 g/mol	logS: -5.85142	SlogP: -0.103	Reactive groups: 0

Topological Properties
Globularity: 0.104687	Sterimol/B1: 2.09752	Sterimol/B2: 3.88185	Sterimol/B3: 5.00204
Sterimol/B4: 6.05224	Sterimol/L: 15.1325

Surface and Volume Properties
Accessible surface: 490.133	Positive charged surface: 139.932	Negative charged surface: 349.674	Volume: 254.75
Hydrophobic surface: 176.635	Hydrophilic surface: 313.498

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

MMs00465471
AURORAFEINCHEMIE-ZINC04071696