3D structure for (5-(PYRIDIN-3-YL)FURAN-2-YL)METHANAMINE (DB07621)

11332763
  -OEChem-10051721063D

23 24  0     0  0  0  0  0  0999 V2000
    1.1553    0.4493   -0.2404 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0421    1.3374    0.8282 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7689    1.5738   -0.1246 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2768   -0.5676   -0.0510 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3939   -0.1092   -0.2516 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1097   -0.1809   -0.0077 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9341   -1.7672    0.0593 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3117   -1.4704   -0.0714 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5218    0.8129   -0.4459 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1119   -1.1260    0.1810 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4873    1.1443   -0.1540 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4422   -0.7229    0.2172 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7155    0.6264    0.0609 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4935   -2.7419    0.2141 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1395   -2.1641   -0.0376 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3363    0.2953   -0.9646 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2226    1.6543   -1.0811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8862   -2.1820    0.3024 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7683    1.9439   -0.3054 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2401   -1.4419    0.3631 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3248    1.9081    1.2749 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8208    1.9661    0.6339 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7368    0.9921    0.0814 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  2  9  1  0  0  0  0
  2 21  1  0  0  0  0
  2 22  1  0  0  0  0
  3 11  1  0  0  0  0
  3 13  2  0  0  0  0
  4  6  1  0  0  0  0
  4  7  2  0  0  0  0
  5  8  2  0  0  0  0
  5  9  1  0  0  0  0
  6 10  1  0  0  0  0
  6 11  2  0  0  0  0
  7  8  1  0  0  0  0
  7 14  1  0  0  0  0
  8 15  1  0  0  0  0
  9 16  1  0  0  0  0
  9 17  1  0  0  0  0
 10 12  2  0  0  0  0
 10 18  1  0  0  0  0
 11 19  1  0  0  0  0
 12 13  1  0  0  0  0
 12 20  1  0  0  0  0
 13 23  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07621

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
NCC1=CC=C(O1)C1=CC=CN=C1

> <INCHI_IDENTIFIER>
InChI=1S/C10H10N2O/c11-6-9-3-4-10(13-9)8-2-1-5-12-7-8/h1-5,7H,6,11H2

> <INCHI_KEY>
LENAVORGWBTPJR-UHFFFAOYSA-N

> <FORMULA>
C10H10N2O

> <MOLECULAR_WEIGHT>
174.1992

> <EXACT_MASS>
174.079312952

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
23

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.8781760681178445

> <JCHEM_AVERAGE_POLARIZABILITY>
18.830677526981606

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-[5-(pyridin-3-yl)furan-2-yl]methanamine

> <ALOGPS_LOGP>
1.04

> <JCHEM_LOGP>
0.5088149546666667

> <ALOGPS_LOGS>
-2.00

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
7.852242086150822

> <JCHEM_POLAR_SURFACE_AREA>
52.05

> <JCHEM_REFRACTIVITY>
49.7791

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.76e+00 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 (5-(PYRIDIN-3-YL)FURAN-2-YL)METHANAMINE (DB07621)

Structure for (5-(PYRIDIN-3-YL)FURAN-2-YL)METHANAMINE (DB07621)