MMsINC Database Search


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MMsINC code: MMs03404608

Type: Ionized
Formula: C₅H₆N₂O₄-2

SMILES:

O=C([O-])C(\N=C/N)CC(=O)[O-]

InChI:

InChI=1/C5H8N2O4/c6-2-7-3(5(10)11)1-4(8)9/h2-3H,1H2,(H2,6,7)(H,8,9)(H,10,11)/p-2/t3-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=2.91658e+08 kcal/mol

Physical Properties
Molecular Weight: 158.113 g/mol	logS: -0.25465	SlogP: -3.7681	Reactive groups: 0

Topological Properties
Globularity: 0.197758	Sterimol/B1: 2.51861	Sterimol/B2: 3.78385	Sterimol/B3: 4.11373
Sterimol/B4: 4.4159	Sterimol/L: 9.13752

Surface and Volume Properties
Accessible surface: 310.041	Positive charged surface: 158.614	Negative charged surface: 151.427	Volume: 128.125
Hydrophobic surface: 60.4245	Hydrophilic surface: 249.6165

Pharmacophoric Properties
Hydrogen bond donors: 1	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

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Parent related molecule:

MMs03404607
PUBCHEM-ZINC05829491