Ligand profile

ZINC3197975

Virtual-screening candidate from ZINC.

Bound to: KP13_05554 — hypothetical protein

Via homolog UniProt Q8ZZM9 Formula C₁₂H₁₅N₄O⁺
Tanimoto 0.54
Mol. weight 231.28 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC3197975
UniProt (similar protein)
Q8ZZM9
Tanimoto
0.537
Target protein
KP13_05554

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 231.28 Da
LogP (Crippen) 0.20
H-bond donors 2
H-bond acceptors 4
TPSA 75.91 Ų
Rotatable bonds 3
Aromatic rings 2 / 2
Heavy atoms 17
Fraction sp³ C 0.25
Formula C₁₂H₁₅N₄O⁺

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 75.9
  • −1 ≤ LogP ≤ 5 0.20
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 231.3
  • LogP ≤ 5 0.20
  • H-bond donors ≤ 5 2
  • H-bond acceptors ≤ 10 4
Veber's rules Pass
  • Rotatable bonds ≤ 10 3
  • TPSA ≤ 140 Ų 75.9
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
Cc1ncc(C[n+]2cccc(CO)c2)c(N)n1
InChI 
InChI=1S/C12H15N4O/c1-9-14-5-11(12(13)15-9)7-16-4-2-3-10(6-16)8-17/h2-6,17H,7-8H2,1H3,(H2,13,14,15)/q+1
InChIKey 
UPDCOTIARDJPMV-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
HMH
Homolog
Q8ZZM9

External resources

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

Other ligands for this protein

Quick navigation to other ligands bound to KP13_05554.

PDB 2

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)