3D structure for HYDROXY[3-(6-METHYLPYRIDIN-2-YL)PROPYL]FORMAMIDE (DB08525)

5289331
  -OEChem-10051721223D

28 28  0     0  0  0  0  0  0999 V2000
    3.6858   -1.8961    0.4867 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1504    1.6471    0.3979 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5116   -0.5591    0.1298 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0547   -0.8306   -0.3577 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1181   -0.1336   -0.1835 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0103    0.0996   -1.2140 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4660   -0.3593   -0.8666 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3328    0.2870   -0.5561 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7292    1.5603   -0.2073 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2586   -0.6563    0.2323 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9736    1.6991    0.3974 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7591    0.5746    0.6249 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0745   -1.8850    0.4602 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2405    0.4522    0.6561 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1842    0.7257    0.4965 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8707   -1.0010    0.4420 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2458    0.9700   -1.8392 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0476   -0.7593   -1.8949 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4373   -1.2322   -1.5281 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7213    0.5215   -1.4669 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1068    2.4295   -0.3883 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3303    2.6817    0.6911 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7316    0.6702    1.0958 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0267   -1.8143   -0.0750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5509   -2.7772    0.1012 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2730   -2.0174    1.5285 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9762    0.0859    1.3909 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0287   -1.9796    1.1985 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1 28  1  0  0  0  0
  2 14  2  0  0  0  0
  3  7  1  0  0  0  0
  3 14  1  0  0  0  0
  4  8  1  0  0  0  0
  4 10  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 15  1  0  0  0  0
  5 16  1  0  0  0  0
  6  8  1  0  0  0  0
  6 17  1  0  0  0  0
  6 18  1  0  0  0  0
  7 19  1  0  0  0  0
  7 20  1  0  0  0  0
  8  9  2  0  0  0  0
  9 11  1  0  0  0  0
  9 21  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
 11 12  2  0  0  0  0
 11 22  1  0  0  0  0
 12 23  1  0  0  0  0
 13 24  1  0  0  0  0
 13 25  1  0  0  0  0
 13 26  1  0  0  0  0
 14 27  1  0  0  0  0
M  END
> <DATABASE_ID>
DB08525

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CC1=NC(CCCN(O)C=O)=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C10H14N2O2/c1-9-4-2-5-10(11-9)6-3-7-12(14)8-13/h2,4-5,8,14H,3,6-7H2,1H3

> <INCHI_KEY>
FJYUGRZKJXCRFF-UHFFFAOYSA-N

> <FORMULA>
C10H14N2O2

> <MOLECULAR_WEIGHT>
194.2304

> <EXACT_MASS>
194.105527702

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
28

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.011506208815122872

> <JCHEM_AVERAGE_POLARIZABILITY>
20.960374957631146

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-hydroxy-N-[3-(6-methylpyridin-2-yl)propyl]formamide

> <ALOGPS_LOGP>
0.91

> <JCHEM_LOGP>
0.38682399333333317

> <ALOGPS_LOGS>
-1.76

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.508342951125462

> <JCHEM_PKA_STRONGEST_BASIC>
5.277637636949551

> <JCHEM_POLAR_SURFACE_AREA>
53.43

> <JCHEM_REFRACTIVITY>
52.6161

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.35e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <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 HYDROXY[3-(6-METHYLPYRIDIN-2-YL)PROPYL]FORMAMIDE (DB08525)

Structure for HYDROXY[3-(6-METHYLPYRIDIN-2-YL)PROPYL]FORMAMIDE (DB08525)