3D structure for N,N'-DIPHENYLPYRAZOLO[1,5-A][1,3,5]TRIAZINE-2,4-DIAMINE (DB08340)

24779674
  -OEChem-10051721183D

37 40  0     0  0  0  0  0  0999 V2000
    0.7217   -2.1156    0.0908 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6296   -0.7321   -0.0606 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4525    0.1524    0.2485 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4552   -1.2779    0.3967 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7215    1.0219    0.5555 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4457   -3.2392   -0.0571 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2744   -0.8447    0.0950 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6182   -2.3283    0.2395 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9134   -0.0798    0.3986 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3758    0.4471   -0.0843 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7819   -3.6935    0.1855 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0496    1.1431    0.1574 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5201   -4.2013    0.0023 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5518    0.5137   -0.8318 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9458    1.5591    0.6398 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9174    1.9740    0.8661 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5130    0.4333   -0.9506 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2977    1.6921   -0.8548 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6918    2.7375    0.6165 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8678    2.8039   -0.1308 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2486    2.0948    0.4673 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8442    0.5544   -1.3493 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7119    1.3851   -0.6403 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1544   -1.5669   -0.3085 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7090   -4.2418    0.2671 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2959    1.8817    0.8892 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8318   -5.2317   -0.0906 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8977   -0.3452   -1.4012 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0710    1.5425    1.2809 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5682    2.5317    1.7315 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8573   -0.2001   -1.5418 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2136    1.7438   -1.4362 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3645    3.5997    1.1904 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4503    3.7205   -0.1464 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9242    2.7418    1.0191 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2038    0.0070   -2.2158 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7480    1.4805   -0.9517 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1  7  1  0  0  0  0
  1  8  1  0  0  0  0
  2  7  1  0  0  0  0
  2 10  1  0  0  0  0
  2 24  1  0  0  0  0
  3  7  2  0  0  0  0
  3  9  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5  9  1  0  0  0  0
  5 12  1  0  0  0  0
  5 26  1  0  0  0  0
  6 13  2  0  0  0  0
  8 11  2  0  0  0  0
 10 14  2  0  0  0  0
 10 15  1  0  0  0  0
 11 13  1  0  0  0  0
 11 25  1  0  0  0  0
 12 16  2  0  0  0  0
 12 17  1  0  0  0  0
 13 27  1  0  0  0  0
 14 18  1  0  0  0  0
 14 28  1  0  0  0  0
 15 19  2  0  0  0  0
 15 29  1  0  0  0  0
 16 21  1  0  0  0  0
 16 30  1  0  0  0  0
 17 22  2  0  0  0  0
 17 31  1  0  0  0  0
 18 20  2  0  0  0  0
 18 32  1  0  0  0  0
 19 20  1  0  0  0  0
 19 33  1  0  0  0  0
 20 34  1  0  0  0  0
 21 23  2  0  0  0  0
 21 35  1  0  0  0  0
 22 23  1  0  0  0  0
 22 36  1  0  0  0  0
 23 37  1  0  0  0  0
M  END
> <DATABASE_ID>
DB08340

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
N(C1=CC=CC=C1)C1=NC2=CC=NN2C(NC2=CC=CC=C2)=N1

> <INCHI_IDENTIFIER>
InChI=1S/C17H14N6/c1-3-7-13(8-4-1)19-16-21-15-11-12-18-23(15)17(22-16)20-14-9-5-2-6-10-14/h1-12H,(H2,19,20,21,22)

> <INCHI_KEY>
LLYYAUZAGCZEKV-UHFFFAOYSA-N

> <FORMULA>
C17H14N6

> <MOLECULAR_WEIGHT>
302.3333

> <EXACT_MASS>
302.127994478

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
37

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-4.759626248588493e-06

> <JCHEM_AVERAGE_POLARIZABILITY>
32.15050626553633

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N2,N4-diphenylpyrazolo[1,5-a][1,3,5]triazine-2,4-diamine

> <ALOGPS_LOGP>
3.51

> <JCHEM_LOGP>
4.209340557

> <ALOGPS_LOGS>
-4.31

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.541969670990126

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.219692092132252

> <JCHEM_PKA_STRONGEST_BASIC>
1.1196389757162575

> <JCHEM_POLAR_SURFACE_AREA>
67.14

> <JCHEM_REFRACTIVITY>
99.33940000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.47e-02 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 N,N'-DIPHENYLPYRAZOLO[1,5-A][1,3,5]TRIAZINE-2,4-DIAMINE (DB08340)

Structure for N,N'-DIPHENYLPYRAZOLO[1,5-A][1,3,5]TRIAZINE-2,4-DIAMINE (DB08340)