3D structure for 3-METHOXY-6-[4-(3-METHYLPHENYL)-1-PIPERAZINYL]PYRIDAZINE (DB08017)

127504
  -OEChem-10051721133D

41 43  0     0  0  0  0  0  0999 V2000
   -6.5131   -0.2262   -0.1075 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8333    0.1761   -0.0956 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0412    0.0328   -0.1144 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1612    0.3895    0.9569 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5195    0.3212    0.9484 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0176    1.3855    0.0146 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1436   -1.1083   -0.2158 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3435    1.0722    0.6421 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2337   -0.9317   -0.8612 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2239    0.2454   -0.0855 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4318   -0.0373   -0.1226 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0108   -0.8141    0.4246 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9081    1.3784   -0.5853 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4038   -0.7443    0.4341 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0881   -0.5504   -1.2487 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3013    1.4479   -0.5758 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0491    0.3867   -0.0661 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4701   -0.6202   -1.2574 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2038   -1.8783    0.9795 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1465   -0.1743   -0.1396 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1465    0.2496    1.0754 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8783    1.8197   -0.9832 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5122    2.1359    0.6435 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0352   -1.5552    0.7803 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7189   -1.8053   -0.8377 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2146    0.7352    1.6780 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9348    1.9957    0.6642 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1182   -0.5843   -1.8955 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7184   -1.9155   -0.8858 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5295   -1.7003    0.8340 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3578    2.2189   -1.0023 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5459   -0.8833   -2.1286 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8039    2.3274   -0.9676 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1337    0.4543   -0.0633 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9993   -1.0107   -2.1197 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2109   -1.8996    0.5493 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2918   -1.7874    2.0667 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7340   -2.8389    0.7422 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8499   -0.3458    1.9454 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2274    0.1420    0.9451 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9295    1.3109    1.2366 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 20  1  0  0  0  0
  1 21  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  2 10  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  3 11  1  0  0  0  0
  4  5  1  0  0  0  0
  4 11  2  0  0  0  0
  5 20  2  0  0  0  0
  6  8  1  0  0  0  0
  6 22  1  0  0  0  0
  6 23  1  0  0  0  0
  7  9  1  0  0  0  0
  7 24  1  0  0  0  0
  7 25  1  0  0  0  0
  8 26  1  0  0  0  0
  8 27  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  2  0  0  0  0
 11 15  1  0  0  0  0
 12 14  2  0  0  0  0
 12 30  1  0  0  0  0
 13 16  1  0  0  0  0
 13 31  1  0  0  0  0
 14 17  1  0  0  0  0
 14 19  1  0  0  0  0
 15 18  2  0  0  0  0
 15 32  1  0  0  0  0
 16 17  2  0  0  0  0
 16 33  1  0  0  0  0
 17 34  1  0  0  0  0
 18 20  1  0  0  0  0
 18 35  1  0  0  0  0
 19 36  1  0  0  0  0
 19 37  1  0  0  0  0
 19 38  1  0  0  0  0
 21 39  1  0  0  0  0
 21 40  1  0  0  0  0
 21 41  1  0  0  0  0
M  END
> <DATABASE_ID>
DB08017

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
COC1=NN=C(C=C1)N1CCN(CC1)C1=CC(C)=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C16H20N4O/c1-13-4-3-5-14(12-13)19-8-10-20(11-9-19)15-6-7-16(21-2)18-17-15/h3-7,12H,8-11H2,1-2H3

> <INCHI_KEY>
DDOAUTHWSCUHQA-UHFFFAOYSA-N

> <FORMULA>
C16H20N4O

> <MOLECULAR_WEIGHT>
284.3562

> <EXACT_MASS>
284.163711282

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
41

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.0008398424502670347

> <JCHEM_AVERAGE_POLARIZABILITY>
31.96229921474015

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-methoxy-6-[4-(3-methylphenyl)piperazin-1-yl]pyridazine

> <ALOGPS_LOGP>
2.91

> <JCHEM_LOGP>
3.1667522676666664

> <ALOGPS_LOGS>
-2.77

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
3.444678888376304

> <JCHEM_POLAR_SURFACE_AREA>
41.49000000000001

> <JCHEM_REFRACTIVITY>
86.873

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.88e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <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 3-METHOXY-6-[4-(3-METHYLPHENYL)-1-PIPERAZINYL]PYRIDAZINE (DB08017)

Structure for 3-METHOXY-6-[4-(3-METHYLPHENYL)-1-PIPERAZINYL]PYRIDAZINE (DB08017)