3D structure for 6-(2-phenoxyethoxy)-1,3,5-triazine-2,4-diamine (DB08318)

25271557
  -OEChem-10051721183D

31 32  0     0  0  0  0  0  0999 V2000
   -2.2650   -0.5642    0.7013 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0648    0.8222    0.2222 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5777   -0.9174    0.0903 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2878    1.3683   -0.0820 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9002   -0.4031   -0.2251 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1764   -2.6269   -0.0530 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5641    1.8400   -0.3898 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2768    0.4554    0.5594 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0825   -0.1938    0.3841 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5231   -0.2713    0.2732 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9869    1.0435    0.3178 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3491   -1.2863   -0.2099 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3619    0.4078    0.0709 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2768    1.3433   -0.1205 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6390   -0.9863   -0.6482 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1027    0.3286   -0.6035 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8699   -1.2488   -0.0631 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5340    0.8889   -0.2241 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4600    1.0901   -0.3182 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2745    1.0937    1.4511 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0595   -0.8504   -0.4954 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3027   -0.8093    1.2659 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3870    1.8583    0.7120 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9934   -2.3123   -0.2470 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6407    2.3659   -0.0800 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2824   -1.7765   -1.0240 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1075    0.5618   -0.9434 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1360   -2.9235   -0.1651 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4326   -3.3006    0.0662 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5181    1.5253   -0.5006 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3355    2.8244   -0.3956 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 10  1  0  0  0  0
  2  9  1  0  0  0  0
  2 13  1  0  0  0  0
  3 13  2  0  0  0  0
  3 17  1  0  0  0  0
  4 13  1  0  0  0  0
  4 18  2  0  0  0  0
  5 17  2  0  0  0  0
  5 18  1  0  0  0  0
  6 17  1  0  0  0  0
  6 28  1  0  0  0  0
  6 29  1  0  0  0  0
  7 18  1  0  0  0  0
  7 30  1  0  0  0  0
  7 31  1  0  0  0  0
  8  9  1  0  0  0  0
  8 19  1  0  0  0  0
  8 20  1  0  0  0  0
  9 21  1  0  0  0  0
  9 22  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 11 14  1  0  0  0  0
 11 23  1  0  0  0  0
 12 15  2  0  0  0  0
 12 24  1  0  0  0  0
 14 16  2  0  0  0  0
 14 25  1  0  0  0  0
 15 16  1  0  0  0  0
 15 26  1  0  0  0  0
 16 27  1  0  0  0  0
M  END
> <DATABASE_ID>
DB08318

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
NC1=NC(OCCOC2=CC=CC=C2)=NC(N)=N1

> <INCHI_IDENTIFIER>
InChI=1S/C11H13N5O2/c12-9-14-10(13)16-11(15-9)18-7-6-17-8-4-2-1-3-5-8/h1-5H,6-7H2,(H4,12,13,14,15,16)

> <INCHI_KEY>
LRQXUZUFSOQMGU-UHFFFAOYSA-N

> <FORMULA>
C11H13N5O2

> <MOLECULAR_WEIGHT>
247.2532

> <EXACT_MASS>
247.106924685

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
31

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.16553534964320415

> <JCHEM_AVERAGE_POLARIZABILITY>
25.301485262767518

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
6-(2-phenoxyethoxy)-1,3,5-triazine-2,4-diamine

> <ALOGPS_LOGP>
0.93

> <JCHEM_LOGP>
1.7206165163333333

> <ALOGPS_LOGS>
-1.81

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
16.506548550374404

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.20735677307692

> <JCHEM_PKA_STRONGEST_BASIC>
6.297482619533109

> <JCHEM_POLAR_SURFACE_AREA>
109.17

> <JCHEM_REFRACTIVITY>
68.77580000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.86e+00 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 6-(2-phenoxyethoxy)-1,3,5-triazine-2,4-diamine (DB08318)

Structure for 6-(2-phenoxyethoxy)-1,3,5-triazine-2,4-diamine (DB08318)