1,3,5-tris(oxiran-2-ylmethyl)-1,3,5-triazinane-2,4,6-trione

CovInDB Inhibitor

CI006842

Name

1,3,5-tris(oxiran-2-ylmethyl)-1,3,5-triazinane-2,4,6-trione

Molecular Formula

C₁₂H₁₅N₃O₆

Molecular Weight

297.0960852 g/mol

Structure

  Warhead   Similar Compounds

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SDF 2D SDF 3D

IUPAC Name

1,3,5-tris(oxiran-2-ylmethyl)-1,3,5-triazinane-2,4,6-trione

InChI

InChI=1S/C12H15N3O6/c16-10-13(1-7-4-19-7)11(17)15(3-9-6-21-9)12(18)14(10)2-8-5-20-8/h7-9H,1-6H2

InChI Key

OUPZKGBUJRBPGC-UHFFFAOYSA-N

Canonical SMILES

O=c1n(CC2CO2)c(=O)n(CC2CO2)c(=O)n1CC1CO1

Cocrystal structures

7AQJ

Molecular Weight

297.0960852 g/mol

Computed by RDKit

logP

-0.719

Computed by ALOGPS

logS

-0.095

Computed by ALOGPS

Heavy Atom Count

21

Computed by RDKit

Ring Count

4

Computed by RDKit

Hydrogen Bond Acceptor Count

9

Computed by RDKit

Hydrogen Bond Donor Count

0

Computed by RDKit

Rotatable Bond Count

6

Computed by RDKit

Topological Polar Surface Area

103.59 Ų

Computed by RDKit

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No similar natural compounds found for this inhibitor.