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MMsINC code: MMs03895564

Type: Neutral
Formula: C₅H₆N₂O₄-2

SMILES:

OC(=O)C1[N-][N-]C(C1)C(O)=O

InChI:

InChI=1/C5H6N2O4/c8-4(9)2-1-3(5(10)11)7-6-2/h2-3H,1H2,(H,8,9)(H,10,11)/q-2/t2-,3-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.6689 kcal/mol

Physical Properties
Molecular Weight: 158.113 g/mol	logS: 0.73573	SlogP: -0.0411	Reactive groups: 0

Topological Properties
Globularity: 0.11293	Sterimol/B1: 2.38378	Sterimol/B2: 2.77301	Sterimol/B3: 3.29344
Sterimol/B4: 4.33576	Sterimol/L: 10.5104

Surface and Volume Properties
Accessible surface: 313.029	Positive charged surface: 159.881	Negative charged surface: 153.148	Volume: 127.375
Hydrophobic surface: 77.0676	Hydrophilic surface: 235.9614

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 4	Acid groups: 2	Basic groups: 0
Chiral centers: 2

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

MMs03895565
PUBCHEM-ZINC06904780