Ligand profile

ZINC265172417

Virtual-screening candidate from ZINC.

Bound to: KP13_00039 — Putative permease

Via homolog UniProt G5EB00 Formula C₁₁H₁₆N₄O₂
Tanimoto 0.52
Mol. weight 236.27 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC265172417
UniProt (similar protein)
G5EB00
Tanimoto
0.519
Target protein
KP13_00039

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 236.27 Da
LogP (Crippen) 1.05
H-bond donors 0
H-bond acceptors 5
TPSA 62.51 Ų
Rotatable bonds 2
Aromatic rings 1 / 2
Heavy atoms 17
Fraction sp³ C 0.55
Formula C₁₁H₁₆N₄O₂

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 62.5
  • −1 ≤ LogP ≤ 5 1.05
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 236.3
  • LogP ≤ 5 1.05
  • H-bond donors ≤ 5 0
  • H-bond acceptors ≤ 10 5
Veber's rules Pass
  • Rotatable bonds ≤ 10 2
  • TPSA ≤ 140 Ų 62.5
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
Cc1ccnc(N2CCN(C)CC2)c1[N+](=O)[O-]
InChI 
InChI=1S/C11H16N4O2/c1-9-3-4-12-11(10(9)15(16)17)14-7-5-13(2)6-8-14/h3-4H,5-8H2,1-2H3
InChIKey 
HFQAHMUMELGZMO-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
CHEMBL4176165
Homolog
G5EB00

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_00039.

ChEMBL 4

Compounds with measured inhibitory activity on this target (higher pchembl = more potent).

Compound Potency (pchembl)

ZINC 5

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

Compound Similarity (Tanimoto)