MMsINC Database Search


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MMsINC code: MMs02370746

Type: Neutral
Formula: C₆H₆N₂O₂

SMILES:

O=C(N)c1cc[n+]([O-])cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=30.0348 kcal/mol

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

Topological Properties
Globularity: 1.77833e-07	Sterimol/B1: 2.097	Sterimol/B2: 2.09856	Sterimol/B3: 2.52258
Sterimol/B4: 5.10459	Sterimol/L: 10.4746

Surface and Volume Properties
Accessible surface: 292.625	Positive charged surface: 134.042	Negative charged surface: 158.582	Volume: 120.375
Hydrophobic surface: 148.259	Hydrophilic surface: 144.366

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.