3D structure for N'-[4-(2,4-Dimethyl-1,3-thiazol-5-yl)-2-pyrimidinyl]-N-hydroxyimidoformamide (DB04101)

447957
  -OEChem-01012023273D

28 29  0     0  0  0  0  0  0999 V2000
   -3.1452    0.9950   -0.3804 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.3021   -1.5369   -0.7721 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3641   -1.5262    0.1469 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6160    0.0576   -0.2614 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0123    1.9941    0.0663 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9280   -0.0617   -0.5494 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6282   -1.4538    0.4258 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7154    0.1331    0.0185 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0300   -1.1890    0.2652 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4522    0.8214    0.0483 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0454   -0.4534   -0.1892 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0783   -2.2565    0.6392 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3691    2.1600    0.3734 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5079   -0.4248   -0.4070 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9013    2.6985    0.3660 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8000    0.6984   -0.2333 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5196   -0.6558    0.4429 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6105   -3.1584    0.9600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4477   -2.5295   -0.2126 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4368   -1.9429    1.4689 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2136    2.7809    0.6435 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9394   -1.4186   -0.2486 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9958    0.2647    0.2895 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7471   -0.1173   -1.4301 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0670    3.7417    0.6132 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1286   -0.5581    1.4722 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0827   -1.8263    1.2519 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5975   -2.4631   -0.7704 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 11  1  0  0  0  0
  2  7  1  0  0  0  0
  2 28  1  0  0  0  0
  3  9  1  0  0  0  0
  3 11  2  0  0  0  0
  4 10  2  0  0  0  0
  4 16  1  0  0  0  0
  5 15  1  0  0  0  0
  5 16  2  0  0  0  0
  6 16  1  0  0  0  0
  6 17  2  3  0  0  0
  7 17  1  0  0  0  0
  7 27  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
  9 12  1  0  0  0  0
 10 13  1  0  0  0  0
 11 14  1  0  0  0  0
 12 18  1  0  0  0  0
 12 19  1  0  0  0  0
 12 20  1  0  0  0  0
 13 15  2  0  0  0  0
 13 21  1  0  0  0  0
 14 22  1  0  0  0  0
 14 23  1  0  0  0  0
 14 24  1  0  0  0  0
 15 25  1  0  0  0  0
 17 26  1  0  0  0  0
M  END
> <DATABASE_ID>
DB04101

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/OVKZTPFHUYGZBI-UHFFFAOYSA-N/SDF?record_type=3d

> <SMILES>
CC1=NC(C)=C(S1)C1=NC(\N=C\NO)=NC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C10H11N5OS/c1-6-9(17-7(2)14-6)8-3-4-11-10(15-8)12-5-13-16/h3-5,16H,1-2H3,(H,11,12,13,15)

> <INCHI_KEY>
OVKZTPFHUYGZBI-UHFFFAOYSA-N

> <FORMULA>
C10H11N5OS

> <MOLECULAR_WEIGHT>
249.292

> <EXACT_MASS>
249.068430689

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
28

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.0003304515615734568

> <JCHEM_AVERAGE_POLARIZABILITY>
25.38217244704

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(E)-N'-[4-(2,4-dimethyl-1,3-thiazol-5-yl)pyrimidin-2-yl]-N-hydroxymethanimidamide

> <ALOGPS_LOGP>
1.60

> <JCHEM_LOGP>
0.799874921

> <ALOGPS_LOGS>
-3.36

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.378055433248834

> <JCHEM_PKA_STRONGEST_BASIC>
3.537441105135499

> <JCHEM_POLAR_SURFACE_AREA>
83.29

> <JCHEM_REFRACTIVITY>
76.4997

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.10e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3H,5H-pyrrolo[3,2-d]pyrimidin-4-one

> <JCHEM_VEBER_RULE>
0

$$$$

Similar Structures

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Nicholas Rego and David Koes
3Dmol.js: molecular visualization with WebGL
Bioinformatics (2015) 31 (8): 1322-1324 doi:10.1093/bioinformatics/btu829

3D structure for N'-[4-(2,4-Dimethyl-1,3-thiazol-5-yl)-2-pyrimidinyl]-N-hydroxyimidoformamide (DB04101)

Structure for N'-[4-(2,4-Dimethyl-1,3-thiazol-5-yl)-2-pyrimidinyl]-N-hydroxyimidoformamide (DB04101)