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MMsINC code: MMs00011180

Type: Neutral
Formula: C₈H₆N₂O₆

SMILES:

OC(=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)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.9402 kcal/mol

Physical Properties
Molecular Weight: 226.144 g/mol	logS: -2.99621	SlogP: 1.13007	Reactive groups: 0

Topological Properties
Globularity: 0.0833779	Sterimol/B1: 2.50966	Sterimol/B2: 2.68362	Sterimol/B3: 3.49867
Sterimol/B4: 6.38447	Sterimol/L: 11.9971

Surface and Volume Properties
Accessible surface: 377.333	Positive charged surface: 142.935	Negative charged surface: 234.398	Volume: 172.375
Hydrophobic surface: 140.585	Hydrophilic surface: 236.748

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	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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Ions/Tautomers related molecules

MMs00011181
ACROSORGANICS-ZINC01693340