MMsINC Database Search


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MMsINC code: MMs02307398

Type: Neutral
Formula: C₈H₆N₂O₂

SMILES:

[O-][n+]1c2c([n+]([O-])ccc2)ccc1

InChI:

InChI=1/C8H6N2O2/c11-9-5-1-3-7-8(9)4-2-6-10(7)12/h1-6H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.137 kcal/mol

Physical Properties
Molecular Weight: 162.148 g/mol	logS: -1.35066	SlogP: 0.1066	Reactive groups: 0

Topological Properties
Globularity: 2.39593e-07	Sterimol/B1: 2.097	Sterimol/B2: 2.09865	Sterimol/B3: 3.82793
Sterimol/B4: 5.29312	Sterimol/L: 9.56487

Surface and Volume Properties
Accessible surface: 322.982	Positive charged surface: 133.247	Negative charged surface: 189.735	Volume: 144.375
Hydrophobic surface: 249.4	Hydrophilic surface: 73.582

Pharmacophoric Properties
Hydrogen bond donors: 0	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.