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MMsINC code: MMs03405001

Type: Ionized
Formula: C₆H₆N₂O₄-2

SMILES:

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

InChI:

InChI=1/C6H8N2O4/c7-2-3(1-4(9)10)5(8)6(11)12/h3,5H,1,8H2,(H,9,10)(H,11,12)/p-2/t3-,5-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.3186 kcal/mol

Physical Properties
Molecular Weight: 170.124 g/mol	logS: 0.18975	SlogP: -3.65662	Reactive groups: 0

Topological Properties
Globularity: 0.226444	Sterimol/B1: 2.7394	Sterimol/B2: 3.33845	Sterimol/B3: 4.12614
Sterimol/B4: 4.33338	Sterimol/L: 10.5511

Surface and Volume Properties
Accessible surface: 328.648	Positive charged surface: 135.677	Negative charged surface: 192.97	Volume: 140.5
Hydrophobic surface: 53.7817	Hydrophilic surface: 274.8663

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 4	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

search links for this molecule:

Parent related molecule:

MMs03405000
PUBCHEM-ZINC05830117