MMsINC Database Search


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MMsINC code: MMs00011181

Type: Ionized
Formula: C₈H₅N₂O₆-

SMILES:

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

InChI:

InChI=1/C8H6N2O6/c11-8(12)3-5-1-2-6(9(13)14)4-7(5)10(15)16/h1-2,4H,3H2,(H,11,12)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.3112 kcal/mol

Physical Properties
Molecular Weight: 225.136 g/mol	logS: -3.25666	SlogP: -0.20463	Reactive groups: 0

Topological Properties
Globularity: 0.0911029	Sterimol/B1: 2.51855	Sterimol/B2: 2.9098	Sterimol/B3: 3.53187
Sterimol/B4: 6.20787	Sterimol/L: 10.9835

Surface and Volume Properties
Accessible surface: 371.733	Positive charged surface: 106.333	Negative charged surface: 265.4	Volume: 169.375
Hydrophobic surface: 135.948	Hydrophilic surface: 235.785

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

MMs00011180
ACROSORGANICS-ZINC01693340