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MMsINC code: MMs02202794

Type: Ionized
Formula: C₁₄H₆N₂O₈-2

SMILES:

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

InChI:

InChI=1/C14H8N2O8/c17-13(18)9-5-7(1-3-11(9)15(21)22)8-2-4-12(16(23)24)10(6-8)14(19)20/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)=80.7037 kcal/mol

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

Topological Properties
Globularity: 0.0446955	Sterimol/B1: 2.47082	Sterimol/B2: 3.19459	Sterimol/B3: 3.85341
Sterimol/B4: 5.85393	Sterimol/L: 14.6142

Surface and Volume Properties
Accessible surface: 497.922	Positive charged surface: 130.426	Negative charged surface: 360.763	Volume: 255.875
Hydrophobic surface: 183.914	Hydrophilic surface: 314.008

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

search links for this molecule:

Parent related molecule:

MMs02202793
NANOSIN-ZINC03136123