3D structure for (3-ENDO)-8-METHYL-8-AZABICYCLO[3.2.1]OCT-3-YL 1H-PYRROLO[2,3-B]PYRIDINE-3-CARBOXYLATE (DB07243)

7CS
  Mrv0541 02241213182D

24 27  0  0  0  0            999 V2000
   -0.3839   -1.5086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9751   -1.0670    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6840    3.0560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1681   -0.8955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2044   -1.4224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0868   -0.1109    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4268    2.3232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1238    1.8503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1414    2.4346    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8969    1.7652    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1995    0.8870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4116    2.0497    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7128    1.1259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4652    0.5022    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2124   -3.9656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9269   -3.5531    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9269   -2.7281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2124   -2.3156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5021   -2.7281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5021   -3.5531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5400   -2.1760    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3955    2.0691    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8246    2.4626    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8233    0.0410    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  1  0  0  0  0
  1  5  2  0  0  0  0
  1  4  1  0  0  0  0
  2  4  2  0  0  0  0
  3  9  1  0  0  0  0
  4  6  1  0  0  0  0
  5 21  1  0  0  0  0
 14  6  1  6  0  0  0
  7  8  1  0  0  0  0
  7 12  1  0  0  0  0
  8 10  1  0  0  0  0
  9 10  1  0  0  0  0
  9 12  1  0  0  0  0
 10 11  1  0  0  0  0
 10 22  1  6  0  0  0
 11 14  1  0  0  0  0
 12 13  1  0  0  0  0
 12 23  1  1  0  0  0
 13 14  1  0  0  0  0
 14 24  1  1  0  0  0
 15 16  2  0  0  0  0
 15 20  1  0  0  0  0
 16 17  1  0  0  0  0
 17 21  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
M  END
> <DATABASE_ID>
DB07243

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@]12CC[C@]([H])(C[C@@]([H])(C1)OC(=O)C1=CNC3=C1C=CC=N3)N2C

> <INCHI_IDENTIFIER>
InChI=1S/C16H19N3O2/c1-19-10-4-5-11(19)8-12(7-10)21-16(20)14-9-18-15-13(14)3-2-6-17-15/h2-3,6,9-12H,4-5,7-8H2,1H3,(H,17,18)/t10-,11+,12+

> <INCHI_KEY>
WQGFCATXRXQKNB-GDNZZTSVSA-N

> <FORMULA>
C16H19N3O2

> <MOLECULAR_WEIGHT>
285.341

> <EXACT_MASS>
285.147726867

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
40

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9886301637225037

> <JCHEM_AVERAGE_POLARIZABILITY>
30.31783289313654

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1R,3R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl 1H-pyrrolo[2,3-b]pyridine-3-carboxylate

> <ALOGPS_LOGP>
2.07

> <JCHEM_LOGP>
1.7774121346666667

> <ALOGPS_LOGS>
-2.46

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.638236476280609

> <JCHEM_PKA_STRONGEST_BASIC>
9.333152955815605

> <JCHEM_POLAR_SURFACE_AREA>
58.22

> <JCHEM_REFRACTIVITY>
79.29800000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.83e-01 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 (3-ENDO)-8-METHYL-8-AZABICYCLO[3.2.1]OCT-3-YL 1H-PYRROLO[2,3-B]PYRIDINE-3-CARBOXYLATE (DB07243)

Structure for (3-ENDO)-8-METHYL-8-AZABICYCLO[3.2.1]OCT-3-YL 1H-PYRROLO[2,3-B]PYRIDINE-3-CARBOXYLATE (DB07243)