Ligand profile

NIZ

Ligand co-crystallized with a similar protein (Protein Data Bank).

Bound to: VK055_0671 — catalase/peroxidase HPI

Via homolog PDB 3wxo UniProt Q31MN3 Formula C₆H₇N₃O
Mol. weight 137.14 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
NIZ
PDB
3wxo
UniProt (similar protein)
Q31MN3
Target protein
VK055_0671

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 137.14 Da
LogP (Crippen) -0.31
H-bond donors 2
H-bond acceptors 3
TPSA 68.01 Ų
Rotatable bonds 1
Aromatic rings 1 / 1
Heavy atoms 10
Fraction sp³ C 0.00
Formula C₆H₇N₃O

Drug-likeness

Descriptor-based ADME screening flags from SMILES. These are not experimental toxicity results.

Permeability proxy High

Estimated from TPSA and LogP only: TPSA ≤ 90 Ų and −1 ≤ LogP ≤ 5 are treated as a favorable small-molecule permeability screen.

  • TPSA ≤ 90 Ų 68.0
  • −1 ≤ LogP ≤ 5 -0.31
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 137.1
  • LogP ≤ 5 -0.31
  • H-bond donors ≤ 5 2
  • H-bond acceptors ≤ 10 3
Veber's rules Pass
  • Rotatable bonds ≤ 10 1
  • TPSA ≤ 140 Ų 68.0
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
c1cnccc1C(=O)NN
InChI 
InChI=1S/C6H7N3O/c7-9-6(10)5-1-3-8-4-2-5/h1-4H,7H2,(H,9,10)
InChIKey 
QRXWMOHMRWLFEY-UHFFFAOYSA-N

Provenance

Annotation context from LigQ_2, the internal Target step that collects PDB, ChEMBL, and ZINC ligand evidence.

Method
LigQ nearest_k
Source
PDB
Binding sites
PF00141

External resources

Open this ligand in third-party databases and cheminformatics tools.

Other ligands for this protein

Quick navigation to other ligands bound to VK055_0671.

PDB 5

Ligands co-crystallized with this protein (structural evidence).

Ligand PDB entry

ZINC 50

Virtual screening candidates selected by structural similarity to known actives (Tanimoto ≥ 0.5).

Compound Similarity (Tanimoto)