MMsINC Database Search


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MMsINC code: MMs00010298

Type: Ionized
Formula: C₅H₆N₂O₅-2

SMILES:

O=C([O-])C(NC(=O)N)CC(=O)[O-]

InChI:

InChI=1/C5H8N2O5/c6-5(12)7-2(4(10)11)1-3(8)9/h2H,1H2,(H,8,9)(H,10,11)(H3,6,7,12)/p-2/t2-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=2.14228 kcal/mol

Physical Properties
Molecular Weight: 174.112 g/mol	logS: -0.10482	SlogP: -4.0868	Reactive groups: 0

Topological Properties
Globularity: 0.117755	Sterimol/B1: 3.07969	Sterimol/B2: 3.16923	Sterimol/B3: 3.88657
Sterimol/B4: 4.89745	Sterimol/L: 9.75609

Surface and Volume Properties
Accessible surface: 324.773	Positive charged surface: 150.578	Negative charged surface: 174.195	Volume: 132.875
Hydrophobic surface: 48.298	Hydrophilic surface: 276.475

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	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:

MMs00010297
ACROSORGANICS-ZINC01655440