3D structure for 1-[(2S)-4-(5-BROMO-1H-PYRAZOLO[3,4-B]PYRIDIN-4-YL)MORPHOLIN-2-YL]METHANAMINE (DB08781)

44141939
  -OEChem-10051721273D

32 34  0     1  0  0  0  0  0999 V2000
   -0.2930    3.3149   -0.4556 Br  0  0  0  0  0  0  0  0  0  0  0  0
    3.3099   -0.1063    0.9196 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6194    0.3706    0.2669 N   0  0  2  0  0  0  0  0  0  0  0  0
    5.2022   -0.7790   -1.0553 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5508   -1.6187   -0.0292 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5586    0.7552   -0.4924 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6969   -2.6042    0.3027 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9088   -0.1369   -0.4540 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4317   -0.5303   -0.5596 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0918    0.5498    1.6460 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5781    0.8852    1.6397 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7505    0.5017    0.0171 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7965   -1.1407   -1.1765 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6072   -0.6038    0.0916 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3213    1.7303   -0.3154 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9535   -0.4008   -0.1684 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5161   -1.9811    0.3747 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6904    1.7940   -0.5520 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0598    0.8620   -0.8867 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1129   -0.4839   -1.6079 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3002   -1.5594   -0.2068 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9232   -0.3822    2.1995 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5419    1.3498    2.1551 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7647    1.8707    1.1962 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9601    0.9061    2.6653 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5234   -1.1989   -2.2357 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6697   -2.1381   -0.7405 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3585    0.1371   -1.4736 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7688   -1.4372   -1.5887 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6455   -2.5641    0.6380 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1648    2.7375   -0.8132 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5298   -1.8488   -0.1447 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  2  8  1  0  0  0  0
  2 11  1  0  0  0  0
  3  9  1  0  0  0  0
  3 10  1  0  0  0  0
  3 12  1  0  0  0  0
  4 13  1  0  0  0  0
  4 28  1  0  0  0  0
  4 29  1  0  0  0  0
  5  7  1  0  0  0  0
  5 16  1  0  0  0  0
  5 32  1  0  0  0  0
  6 16  2  0  0  0  0
  6 18  1  0  0  0  0
  7 17  2  0  0  0  0
  8  9  1  0  0  0  0
  8 13  1  0  0  0  0
  8 19  1  0  0  0  0
  9 20  1  0  0  0  0
  9 21  1  0  0  0  0
 10 11  1  0  0  0  0
 10 22  1  0  0  0  0
 10 23  1  0  0  0  0
 11 24  1  0  0  0  0
 11 25  1  0  0  0  0
 12 14  2  0  0  0  0
 12 15  1  0  0  0  0
 13 26  1  0  0  0  0
 13 27  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 15 18  2  0  0  0  0
 17 30  1  0  0  0  0
 18 31  1  0  0  0  0
M  END
> <DATABASE_ID>
DB08781

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H][C@]1(CN)CN(CCO1)C1=C(Br)C=NC2=C1C=NN2

> <INCHI_IDENTIFIER>
InChI=1S/C11H14BrN5O/c12-9-5-14-11-8(4-15-16-11)10(9)17-1-2-18-7(3-13)6-17/h4-5,7H,1-3,6,13H2,(H,14,15,16)/t7-/m0/s1

> <INCHI_KEY>
BJUBFXSKTBULRW-ZETCQYMHSA-N

> <FORMULA>
C11H14BrN5O

> <MOLECULAR_WEIGHT>
312.166

> <EXACT_MASS>
311.038172742

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
32

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.6958290309960877

> <JCHEM_AVERAGE_POLARIZABILITY>
27.33082962195701

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-[(2S)-4-{5-bromo-1H-pyrazolo[3,4-b]pyridin-4-yl}morpholin-2-yl]methanamine

> <ALOGPS_LOGP>
0.75

> <JCHEM_LOGP>
-0.0322266911959756

> <ALOGPS_LOGS>
-2.73

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.949425423743513

> <JCHEM_PKA_STRONGEST_BASIC>
9.027883961006642

> <JCHEM_POLAR_SURFACE_AREA>
80.06

> <JCHEM_REFRACTIVITY>
72.61470000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.76e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

$$$$

Similar Structures

Viewer powered by 3dmol.js

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 1-[(2S)-4-(5-BROMO-1H-PYRAZOLO[3,4-B]PYRIDIN-4-YL)MORPHOLIN-2-YL]METHANAMINE (DB08781)

Structure for 1-[(2S)-4-(5-BROMO-1H-PYRAZOLO[3,4-B]PYRIDIN-4-YL)MORPHOLIN-2-YL]METHANAMINE (DB08781)