Ligand profile

ZINC336283

Virtual-screening candidate from ZINC.

Bound to: VK055_2844 — ppa

Via homolog UniProt Q3JUV5 Formula C₁₀H₇N₅O₂
Tanimoto 0.68
Mol. weight 229.20 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC336283
UniProt (similar protein)
Q3JUV5
Tanimoto
0.676
Target protein
VK055_2844

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 229.20 Da
LogP (Crippen) 1.23
H-bond donors 1
H-bond acceptors 6
TPSA 110.77 Ų
Rotatable bonds 2
Aromatic rings 2 / 2
Heavy atoms 17
Fraction sp³ C 0.00
Formula C₁₀H₇N₅O₂

Drug-likeness

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

Permeability proxy Check

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 110.8
  • −1 ≤ LogP ≤ 5 1.23
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 229.2
  • LogP ≤ 5 1.23
  • H-bond donors ≤ 5 1
  • H-bond acceptors ≤ 10 6
Veber's rules Pass
  • Rotatable bonds ≤ 10 2
  • TPSA ≤ 140 Ų 110.8
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
N#Cc1cnn(-c2ccc([N+](=O)[O-])cc2)c1N
InChI 
InChI=1S/C10H7N5O2/c11-5-7-6-13-14(10(7)12)8-1-3-9(4-2-8)15(16)17/h1-4,6H,12H2
InChIKey 
OAPYCPXMCXWPHI-UHFFFAOYSA-N

Provenance

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

Method
LigQ nearest_k
Query
928
Homolog
Q3JUV5

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_2844.

PDB 8

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

Ligand PDB entry

ZINC 49

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

Compound Similarity (Tanimoto)