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MMsINC code: MMs02281892

Type: Ionized
Formula: C₄H₆N₂O₄-2

SMILES:

O=C([O-])C(NN)CC(=O)[O-]

InChI:

InChI=1/C4H8N2O4/c5-6-2(4(9)10)1-3(7)8/h2,6H,1,5H2,(H,7,8)(H,9,10)/p-2/t2-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.0826 kcal/mol

Physical Properties
Molecular Weight: 146.102 g/mol	logS: 0.34367	SlogP: -4.2918	Reactive groups: 0

Topological Properties
Globularity: 0.301607	Sterimol/B1: 2.59836	Sterimol/B2: 2.68504	Sterimol/B3: 3.3543
Sterimol/B4: 4.63465	Sterimol/L: 9.34462

Surface and Volume Properties
Accessible surface: 291.128	Positive charged surface: 132.53	Negative charged surface: 158.597	Volume: 115.625
Hydrophobic surface: 44.9799	Hydrophilic surface: 246.1481

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 4	Basic groups: 0
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

search links for this molecule:

Parent related molecule:

MMs02281891
NCID-ZINC01639731