3D structure for 4-[(6-phenyl[1,2,4]triazolo[4,3-b]pyridazin-3-yl)methyl]phenol (DB08111)

24901696
  -OEChem-10051721143D

37 40  0     0  0  0  0  0  0999 V2000
   -4.4211   -3.1988    1.3443 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0271    1.7059   -0.2646 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7609    0.5776   -0.4323 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6088    3.1586   -0.3985 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6009    3.7146    0.3631 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9658    0.9922   -1.5872 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2172    1.9588   -0.7637 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6237   -0.1330   -0.8001 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3763    2.8360    0.4379 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9244    0.6151    0.1530 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6331    2.8410    1.0745 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4289    1.7694    0.9650 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8257   -0.5613    0.0382 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3529   -1.4625   -1.1238 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4986    0.1664    0.2442 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9570   -2.4927   -0.4032 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1028   -0.8639    0.9649 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2090   -0.3870    0.0825 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2884   -1.8397   -0.1132 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8320   -2.1934    0.6409 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0549   -1.4909   -0.0249 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1344   -2.9435   -0.2205 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5177   -2.7690   -0.1764 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3038    0.5751   -2.3569 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7583    1.5171   -2.1364 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9358    3.7016    1.6599 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3788    1.7372    1.4812 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6723   -1.7105   -1.9338 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7269    1.1965    0.5044 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7416   -3.5264   -0.6596 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7837   -0.6177    1.7751 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6702    0.5927    0.1624 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2140   -2.0009   -0.1432 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1321   -1.3549    0.0010 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7163   -3.9391   -0.3372 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1764   -3.6284   -0.2615 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9938   -2.8112    2.0282 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 20  1  0  0  0  0
  1 37  1  0  0  0  0
  2  3  1  0  0  0  0
  2  7  1  0  0  0  0
  2  9  1  0  0  0  0
  3 10  2  0  0  0  0
  4  5  1  0  0  0  0
  4  7  2  0  0  0  0
  5  9  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 24  1  0  0  0  0
  6 25  1  0  0  0  0
  8 14  2  0  0  0  0
  8 15  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
 11 12  2  0  0  0  0
 11 26  1  0  0  0  0
 12 27  1  0  0  0  0
 13 18  2  0  0  0  0
 13 19  1  0  0  0  0
 14 16  1  0  0  0  0
 14 28  1  0  0  0  0
 15 17  2  0  0  0  0
 15 29  1  0  0  0  0
 16 20  2  0  0  0  0
 16 30  1  0  0  0  0
 17 20  1  0  0  0  0
 17 31  1  0  0  0  0
 18 21  1  0  0  0  0
 18 32  1  0  0  0  0
 19 22  2  0  0  0  0
 19 33  1  0  0  0  0
 21 23  2  0  0  0  0
 21 34  1  0  0  0  0
 22 23  1  0  0  0  0
 22 35  1  0  0  0  0
 23 36  1  0  0  0  0
M  END
> <DATABASE_ID>
DB08111

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
OC1=CC=C(CC2=NN=C3C=CC(=NN23)C2=CC=CC=C2)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C18H14N4O/c23-15-8-6-13(7-9-15)12-18-20-19-17-11-10-16(21-22(17)18)14-4-2-1-3-5-14/h1-11,23H,12H2

> <INCHI_KEY>
ZGJYGQLGSXWEMY-UHFFFAOYSA-N

> <FORMULA>
C18H14N4O

> <MOLECULAR_WEIGHT>
302.33

> <EXACT_MASS>
302.11676109

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
37

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.0014200198216774023

> <JCHEM_AVERAGE_POLARIZABILITY>
31.87491612913714

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-({6-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl}methyl)phenol

> <ALOGPS_LOGP>
3.08

> <JCHEM_LOGP>
3.3794358769999997

> <ALOGPS_LOGS>
-3.90

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.846268534170862

> <JCHEM_PKA_STRONGEST_BASIC>
1.5121630578912586

> <JCHEM_POLAR_SURFACE_AREA>
63.31

> <JCHEM_REFRACTIVITY>
99.89750000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.83e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <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 4-[(6-phenyl[1,2,4]triazolo[4,3-b]pyridazin-3-yl)methyl]phenol (DB08111)

Structure for 4-[(6-phenyl[1,2,4]triazolo[4,3-b]pyridazin-3-yl)methyl]phenol (DB08111)