3D structure for 4-{2-[(7-amino-2-furan-2-yl[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl)amino]ethyl}phenol (DB08770)

176407
  -OEChem-10051721273D

40 43  0     0  0  0  0  0  0999 V2000
   -6.2121    0.8536   -0.0259 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7300    2.5978   -0.0329 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3767   -1.9028    0.0366 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5701   -1.2875   -0.0110 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3961   -0.4059    0.0396 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8241   -2.7576   -0.0142 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8619   -0.9290   -0.0235 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4702    0.8868    0.0335 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0423   -3.5968   -0.0644 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7628   -1.4135    0.0093 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3430   -0.8524    0.0723 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8238   -0.3401   -0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0246   -1.6519    0.0210 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7355   -0.2074    0.0231 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2599    0.1715   -1.2138 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3432    0.1138    1.2000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1144   -2.5918   -0.0303 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7480    0.4006    0.0046 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9247    1.2882    0.0038 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2412    1.1629   -1.2239 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3243    1.1053    1.1898 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7734    1.6298   -0.0220 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8802    2.6631    0.0309 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2259    3.1009    0.0170 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9974    1.9626   -0.0175 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9356   -2.0892    0.8581 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8764   -2.0442   -0.8831 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2231   -0.2634    0.9901 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1870   -0.1710   -0.7736 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7008   -2.8655    0.0289 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8499   -0.1844   -2.1546 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9985   -0.2874    2.1488 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5818    1.5638   -2.1748 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7346    1.4654    2.1293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9958    3.2846    0.0571 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0395   -3.4084   -0.0753 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7571   -4.5701   -0.0794 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5883    4.1185    0.0306 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0621    1.7814   -0.0386 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9195    2.8434   -0.9547 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  1  0  0  0  0
  1 25  1  0  0  0  0
  2 22  1  0  0  0  0
  2 40  1  0  0  0  0
  3 11  1  0  0  0  0
  3 13  1  0  0  0  0
  3 30  1  0  0  0  0
  4  7  1  0  0  0  0
  4 14  1  0  0  0  0
  4 17  1  0  0  0  0
  5 13  2  0  0  0  0
  5 14  1  0  0  0  0
  6 13  1  0  0  0  0
  6 17  2  0  0  0  0
  7 18  2  0  0  0  0
  8 14  2  0  0  0  0
  8 18  1  0  0  0  0
  9 17  1  0  0  0  0
  9 36  1  0  0  0  0
  9 37  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 26  1  0  0  0  0
 10 27  1  0  0  0  0
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
 12 15  2  0  0  0  0
 12 16  1  0  0  0  0
 15 20  1  0  0  0  0
 15 31  1  0  0  0  0
 16 21  2  0  0  0  0
 16 32  1  0  0  0  0
 18 19  1  0  0  0  0
 19 23  2  0  0  0  0
 20 22  2  0  0  0  0
 20 33  1  0  0  0  0
 21 22  1  0  0  0  0
 21 34  1  0  0  0  0
 23 24  1  0  0  0  0
 23 35  1  0  0  0  0
 24 25  2  0  0  0  0
 24 38  1  0  0  0  0
 25 39  1  0  0  0  0
M  END
> <DATABASE_ID>
DB08770

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
NC1=NC(NCCC2=CC=C(O)C=C2)=NC2=NC(=NN12)C1=CC=CO1

> <INCHI_IDENTIFIER>
InChI=1S/C16H15N7O2/c17-14-20-15(18-8-7-10-3-5-11(24)6-4-10)21-16-19-13(22-23(14)16)12-2-1-9-25-12/h1-6,9,24H,7-8H2,(H3,17,18,19,20,21,22)

> <INCHI_KEY>
PWTBZOIUWZOPFT-UHFFFAOYSA-N

> <FORMULA>
C16H15N7O2

> <MOLECULAR_WEIGHT>
337.336

> <EXACT_MASS>
337.128722759

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
40

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.0005599000016893691

> <JCHEM_AVERAGE_POLARIZABILITY>
35.4425143913599

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-(2-{[7-amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl]amino}ethyl)phenol

> <ALOGPS_LOGP>
2.83

> <JCHEM_LOGP>
2.9265151726666665

> <ALOGPS_LOGS>
-3.13

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.006324392926619

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.24939234360891

> <JCHEM_PKA_STRONGEST_BASIC>
1.4803695212068024

> <JCHEM_POLAR_SURFACE_AREA>
127.39

> <JCHEM_REFRACTIVITY>
116.24300000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.48e-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 4-{2-[(7-amino-2-furan-2-yl[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl)amino]ethyl}phenol (DB08770)

Structure for 4-{2-[(7-amino-2-furan-2-yl[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl)amino]ethyl}phenol (DB08770)