MMsINC Database Search


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MMsINC code: MMs00004663

Type: Neutral
Formula: C₆H₆N₂O₂

SMILES:

O=C(N)c1ccc[n+]([O-])c1

InChI:

InChI=1/C6H6N2O2/c7-6(9)5-2-1-3-8(10)4-5/h1-4H,(H2,7,9)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=24.1154 kcal/mol

Physical Properties
Molecular Weight: 138.126 g/mol	logS: -0.71215	SlogP: -0.5811	Reactive groups: 0

Topological Properties
Globularity: 2.63045e-07	Sterimol/B1: 2.097	Sterimol/B2: 2.09805	Sterimol/B3: 2.84762
Sterimol/B4: 5.45236	Sterimol/L: 9.78598

Surface and Volume Properties
Accessible surface: 298.687	Positive charged surface: 135.735	Negative charged surface: 162.952	Volume: 123.375
Hydrophobic surface: 152.037	Hydrophilic surface: 146.65

Pharmacophoric Properties
Hydrogen bond donors: 1	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.