3D structure for 3-((3-bromo-5-o-tolylpyrazolo[1,5-a]pyrimidin-7-ylamino)methyl)pyridine 1-oxide (DB07179)

11304412
  -OEChem-10051720573D

42 45  0     0  0  0  0  0  0999 V2000
    3.2867   -4.6124    0.1536 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -6.3282    0.9344    1.9725 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.2853   -1.8924   -0.0720 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5276   -0.3763   -0.2233 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5926   -1.2042   -0.0584 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4585   -3.0340   -0.0218 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6901    0.8763    0.8720 N   0  3  0  0  0  0  0  0  0  0  0  0
   -0.1767   -0.5702   -0.1658 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1658    0.0235   -0.1308 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7255    0.4251   -0.2012 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6492   -2.1835   -0.0242 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1616    1.1271   -0.1651 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1127    0.9271   -0.3280 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6051    1.7336    1.0094 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6171    0.8674   -0.3380 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7561   -3.5532    0.0574 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6508    1.5525   -1.3994 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4358   -4.0175    0.0551 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5397    2.7673    0.9493 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0960    1.2974    2.3447 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3097    0.9304    0.8576 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2935    0.7492   -1.5381 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5854    2.5864   -1.4593 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0297    3.1938   -0.2850 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6831    0.6940   -1.5350 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3680    0.7584   -0.3261 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4824    1.4773   -0.2751 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7747    1.4308   -1.2436 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7969    1.5631    0.5100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1221   -1.1988   -0.1981 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3121    1.0866   -2.3213 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0771   -5.0359    0.1065 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8964    3.2521    1.8542 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5835    1.8396    3.1624 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2923    0.2320    2.5037 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0204    1.4846    2.4254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8517    1.0208    1.8320 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7585    0.6966   -2.4819 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9670    2.9184   -2.4203 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7572    3.9989   -0.3320 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2302    0.6007   -2.4678 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4442    0.7218   -0.2404 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  2  7  1  0  0  0  0
  3  6  1  0  0  0  0
  3  8  1  0  0  0  0
  3 11  1  0  0  0  0
  4  8  1  0  0  0  0
  4 13  1  0  0  0  0
  4 30  1  0  0  0  0
  5  9  2  0  0  0  0
  5 11  1  0  0  0  0
  6 18  2  0  0  0  0
  7 21  1  0  0  0  0
  7 26  2  0  0  0  0
  8 10  2  0  0  0  0
  9 10  1  0  0  0  0
  9 12  1  0  0  0  0
 10 27  1  0  0  0  0
 11 16  2  0  0  0  0
 12 14  1  0  0  0  0
 12 17  2  0  0  0  0
 13 15  1  0  0  0  0
 13 28  1  0  0  0  0
 13 29  1  0  0  0  0
 14 19  2  0  0  0  0
 14 20  1  0  0  0  0
 15 21  2  0  0  0  0
 15 22  1  0  0  0  0
 16 18  1  0  0  0  0
 17 23  1  0  0  0  0
 17 31  1  0  0  0  0
 18 32  1  0  0  0  0
 19 24  1  0  0  0  0
 19 33  1  0  0  0  0
 20 34  1  0  0  0  0
 20 35  1  0  0  0  0
 20 36  1  0  0  0  0
 21 37  1  0  0  0  0
 22 25  2  0  0  0  0
 22 38  1  0  0  0  0
 23 24  2  0  0  0  0
 23 39  1  0  0  0  0
 24 40  1  0  0  0  0
 25 26  1  0  0  0  0
 25 41  1  0  0  0  0
 26 42  1  0  0  0  0
M  CHG  2   2  -1   7   1
M  END
> <DATABASE_ID>
DB07179

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CC1=C(C=CC=C1)C1=NC2=C(Br)C=NN2C(NCC2=C[N+]([O-])=CC=C2)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C19H16BrN5O/c1-13-5-2-3-7-15(13)17-9-18(25-19(23-17)16(20)11-22-25)21-10-14-6-4-8-24(26)12-14/h2-9,11-12,21H,10H2,1H3

> <INCHI_KEY>
DXUJQXZHHGJMFM-UHFFFAOYSA-N

> <FORMULA>
C19H16BrN5O

> <MOLECULAR_WEIGHT>
410.267

> <EXACT_MASS>
409.053822806

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
42

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
1.4936023087219752e-06

> <JCHEM_AVERAGE_POLARIZABILITY>
39.560565376028634

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-({[3-bromo-5-(2-methylphenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino}methyl)pyridin-1-ium-1-olate

> <ALOGPS_LOGP>
3.07

> <JCHEM_LOGP>
2.7769352219999996

> <ALOGPS_LOGS>
-5.11

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
1.1914170445602015

> <JCHEM_POLAR_SURFACE_AREA>
69.16

> <JCHEM_REFRACTIVITY>
116.41690000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.18e-03 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 3-((3-bromo-5-o-tolylpyrazolo[1,5-a]pyrimidin-7-ylamino)methyl)pyridine 1-oxide (DB07179)

Structure for 3-((3-bromo-5-o-tolylpyrazolo[1,5-a]pyrimidin-7-ylamino)methyl)pyridine 1-oxide (DB07179)