MMsINC Database Search


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MMsINC code: MMs03151835

Type: Neutral
Formula: C₆H₄N₂O₆

SMILES:

Oc1cc([N+](=O)[O-])c(O)cc1[N+](=O)[O-]

InChI:

InChI=1/C6H4N2O6/c9-5-1-3(7(11)12)6(10)2-4(5)8(13)14/h1-2,9-10H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.9819 kcal/mol

Physical Properties
Molecular Weight: 200.106 g/mol	logS: -2.24144	SlogP: 0.9142	Reactive groups: 0

Topological Properties
Globularity: 0.011851	Sterimol/B1: 2.12727	Sterimol/B2: 2.34231	Sterimol/B3: 2.5196
Sterimol/B4: 5.17725	Sterimol/L: 10.8646

Surface and Volume Properties
Accessible surface: 333.801	Positive charged surface: 127.719	Negative charged surface: 206.082	Volume: 140.875
Hydrophobic surface: 93.3656	Hydrophilic surface: 240.4354

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: no related molecules available.