3D structure for 1-[(2S)-4-(5-phenyl-1H-pyrazolo[3,4-b]pyridin-4-yl)morpholin-2-yl]methanamine (DB08774)

44129608
  -OEChem-10051721273D

42 45  0     1  0  0  0  0  0999 V2000
   -2.6396   -2.1589   -0.9767 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3026   -0.7358   -0.3393 N   0  0  2  0  0  0  0  0  0  0  0  0
   -4.2613   -3.2909    1.0288 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4522    1.1336    0.4261 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2863   -1.1221    0.1682 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8409   -2.3659   -0.0859 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7881   -1.7961    0.5520 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3055   -1.9452    0.3986 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7543   -0.8355   -1.7334 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9288   -0.1221   -0.0876 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2646   -1.0335   -1.7704 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8226   -3.1356    1.1944 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1177   -0.8614   -0.0587 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0243    1.2503    0.1439 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2987   -0.1821    0.1963 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435    2.1075    0.1368 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2759    1.8055    0.3882 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5210   -2.2015   -0.2233 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5588    2.7103   -1.0505 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8525    2.3300    1.3171 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6833    3.5358   -1.0576 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9769    3.1554    1.3102 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3923    3.7583    0.1228 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5454   -1.5630    1.5958 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2977   -2.7403    0.2887 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8059   -1.0295    0.7439 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2579   -1.6952   -2.2003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4887    0.0563   -2.3105 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7938   -0.1417   -1.4133 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5908   -1.2232   -2.7977 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5872   -3.0155    2.2575 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3449   -4.0582    0.8455 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3828    2.8728    0.5726 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9174   -3.0699   -0.4437 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7381   -2.4557    1.3664 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5882   -4.0614    1.6103 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2790   -0.9867    0.3129 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0159    2.5509   -1.9791 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5431    1.8666    2.2509 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0064    4.0055   -1.9819 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5295    3.3283    2.2290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2679    4.4009    0.1174 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  9  1  0  0  0  0
  2 10  1  0  0  0  0
  3 12  1  0  0  0  0
  3 35  1  0  0  0  0
  3 36  1  0  0  0  0
  4 15  2  0  0  0  0
  4 17  1  0  0  0  0
  5  6  1  0  0  0  0
  5 15  1  0  0  0  0
  5 37  1  0  0  0  0
  6 18  2  0  0  0  0
  7  8  1  0  0  0  0
  7 24  1  0  0  0  0
  7 25  1  0  0  0  0
  8 12  1  0  0  0  0
  8 26  1  0  0  0  0
  9 11  1  0  0  0  0
  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
 10 13  2  0  0  0  0
 10 14  1  0  0  0  0
 11 29  1  0  0  0  0
 11 30  1  0  0  0  0
 12 31  1  0  0  0  0
 12 32  1  0  0  0  0
 13 15  1  0  0  0  0
 13 18  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  2  0  0  0  0
 16 19  2  0  0  0  0
 16 20  1  0  0  0  0
 17 33  1  0  0  0  0
 18 34  1  0  0  0  0
 19 21  1  0  0  0  0
 19 38  1  0  0  0  0
 20 22  2  0  0  0  0
 20 39  1  0  0  0  0
 21 23  2  0  0  0  0
 21 40  1  0  0  0  0
 22 23  1  0  0  0  0
 22 41  1  0  0  0  0
 23 42  1  0  0  0  0
M  END
> <DATABASE_ID>
DB08774

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

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

> <INCHI_IDENTIFIER>
InChI=1S/C17H19N5O/c18-8-13-11-22(6-7-23-13)16-14(12-4-2-1-3-5-12)9-19-17-15(16)10-20-21-17/h1-5,9-10,13H,6-8,11,18H2,(H,19,20,21)/t13-/m0/s1

> <INCHI_KEY>
YBRZCAKSBYWZTC-ZDUSSCGKSA-N

> <FORMULA>
C17H19N5O

> <MOLECULAR_WEIGHT>
309.3657

> <EXACT_MASS>
309.158960255

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
42

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.7966169867399773

> <JCHEM_AVERAGE_POLARIZABILITY>
32.89097122152544

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
1.37

> <JCHEM_LOGP>
0.9627693430163518

> <ALOGPS_LOGS>
-2.73

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.167585903926586

> <JCHEM_PKA_STRONGEST_BASIC>
9.054760210795042

> <JCHEM_POLAR_SURFACE_AREA>
80.06

> <JCHEM_REFRACTIVITY>
90.12809999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.81e-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 1-[(2S)-4-(5-phenyl-1H-pyrazolo[3,4-b]pyridin-4-yl)morpholin-2-yl]methanamine (DB08774)

Structure for 1-[(2S)-4-(5-phenyl-1H-pyrazolo[3,4-b]pyridin-4-yl)morpholin-2-yl]methanamine (DB08774)