Ligand profile

ZINC2749775

Virtual-screening candidate from ZINC.

Bound to: VK055_2885 — ribonuclease R

Via homolog UniProt P9WH43 Formula C₁₂H₁₂N₆O₂
Tanimoto 0.55
Mol. weight 272.27 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC2749775
UniProt (similar protein)
P9WH43
Tanimoto
0.552
Target protein
VK055_2885

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 272.27 Da
LogP (Crippen) -0.57
H-bond donors 2
H-bond acceptors 6
TPSA 109.76 Ų
Rotatable bonds 5
Aromatic rings 2 / 2
Heavy atoms 20
Fraction sp³ C 0.17
Formula C₁₂H₁₂N₆O₂

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 109.8
  • −1 ≤ LogP ≤ 5 -0.57
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 272.3
  • LogP ≤ 5 -0.57
  • H-bond donors ≤ 5 2
  • H-bond acceptors ≤ 10 6
Veber's rules Pass
  • Rotatable bonds ≤ 10 5
  • TPSA ≤ 140 Ų 109.8
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
O=C(NCCNC(=O)c1cnccn1)c1cnccn1
InChI 
InChI=1S/C12H12N6O2/c19-11(9-7-13-1-3-15-9)17-5-6-18-12(20)10-8-14-2-4-16-10/h1-4,7-8H,5-6H2,(H,17,19)(H,18,20)
InChIKey 
MQKFMDLVLSVDJR-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
VGL
Homolog
P9WH43

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_2885.

PDB 1

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

Ligand PDB entry

ZINC 29

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

Compound Similarity (Tanimoto)