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MMsINC code: MMs02352209

Type: Ionized
Formula: C₄H₇N₂O₄-

SMILES:

O=C([O-])C(N)C([NH3+])C(=O)[O-]

InChI:

InChI=1/C4H8N2O4/c5-1(3(7)8)2(6)4(9)10/h1-2H,5-6H2,(H,7,8)(H,9,10)/p-1/t1-,2-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=21.6674 kcal/mol

Physical Properties
Molecular Weight: 147.11 g/mol	logS: 0.53855	SlogP: -5.576	Reactive groups: 0

Topological Properties
Globularity: 0.492443	Sterimol/B1: 2.4459	Sterimol/B2: 3.07257	Sterimol/B3: 3.48422
Sterimol/B4: 4.39824	Sterimol/L: 8.76975

Surface and Volume Properties
Accessible surface: 287.47	Positive charged surface: 146.337	Negative charged surface: 141.133	Volume: 116.25
Hydrophobic surface: 35.5367	Hydrophilic surface: 251.9333

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 4	Basic groups: 1
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

search links for this molecule:

Parent related molecule:

MMs02352208
NCID-ZINC01728987