3D structure for N-{3-[5-(1H-1,2,4-triazol-3-yl)-1H-indazol-3-yl]phenyl}furan-2-carboxamide (DB07020)

22479942
  -OEChem-10051720543D

42 46  0     0  0  0  0  0  0999 V2000
   -4.4066   -1.6814   -1.2000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8512    0.8102    1.2881 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1338    3.0146   -1.3496 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9014    3.3524   -0.9351 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0047    0.3292   -0.0494 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6496   -3.0344    0.4786 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8146   -2.8668    0.7239 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0014   -4.2449    0.9378 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4139    1.1998   -0.3509 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4667    2.2461   -0.3276 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5020    1.7353   -1.0308 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1530    2.2145    0.2636 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4785   -0.1228    0.1181 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6456   -0.8600   -0.1181 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6747    1.0179   -1.2767 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7238   -0.2975   -0.8039 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7899    1.2873   -0.1799 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1754    3.1114    1.2801 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0612    1.2570    0.3933 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7328   -2.2213    0.3544 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4466    3.0813    1.8532 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3896    2.1539    1.4098 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3279    0.1421    0.3989 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0578   -0.9603   -0.2504 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3206   -4.0919    1.0704 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3381   -1.4329   -0.0783 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4827   -2.5138   -0.9803 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2805   -2.6249   -1.6392 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6364   -0.5415    0.6614 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5107    1.4564   -1.8101 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6766    3.7080   -1.8489 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6277   -0.8753   -0.9879 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5411    0.5883   -0.9763 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5473    3.8390    1.6419 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7007    3.7797    2.6454 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3473    2.1990    1.9071 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6862   -0.2937   -0.7891 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6740   -2.8535    0.2724 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9417   -4.8985    1.4301 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0782   -1.0497    0.6098 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3541   -3.1344   -1.1313 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9068   -3.2869   -2.4067 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 24  1  0  0  0  0
  1 28  1  0  0  0  0
  2 23  2  0  0  0  0
  3  4  1  0  0  0  0
  3 11  1  0  0  0  0
  3 31  1  0  0  0  0
  4 10  2  0  0  0  0
  5 19  1  0  0  0  0
  5 23  1  0  0  0  0
  5 37  1  0  0  0  0
  6  8  1  0  0  0  0
  6 20  1  0  0  0  0
  6 38  1  0  0  0  0
  7 20  2  0  0  0  0
  7 25  1  0  0  0  0
  8 25  2  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
  9 13  1  0  0  0  0
 10 12  1  0  0  0  0
 11 15  1  0  0  0  0
 12 17  2  0  0  0  0
 12 18  1  0  0  0  0
 13 14  2  0  0  0  0
 13 29  1  0  0  0  0
 14 16  1  0  0  0  0
 14 20  1  0  0  0  0
 15 16  2  0  0  0  0
 15 30  1  0  0  0  0
 16 32  1  0  0  0  0
 17 19  1  0  0  0  0
 17 33  1  0  0  0  0
 18 21  2  0  0  0  0
 18 34  1  0  0  0  0
 19 22  2  0  0  0  0
 21 22  1  0  0  0  0
 21 35  1  0  0  0  0
 22 36  1  0  0  0  0
 23 24  1  0  0  0  0
 24 26  2  0  0  0  0
 25 39  1  0  0  0  0
 26 27  1  0  0  0  0
 26 40  1  0  0  0  0
 27 28  2  0  0  0  0
 27 41  1  0  0  0  0
 28 42  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07020

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
O=C(NC1=CC(=CC=C1)C1=NNC2=CC=C(C=C12)C1=NNC=N1)C1=CC=CO1

> <INCHI_IDENTIFIER>
InChI=1S/C20H14N6O2/c27-20(17-5-2-8-28-17)23-14-4-1-3-12(9-14)18-15-10-13(19-21-11-22-26-19)6-7-16(15)24-25-18/h1-11H,(H,23,27)(H,24,25)(H,21,22,26)

> <INCHI_KEY>
LMDMJDCLPIVGQD-UHFFFAOYSA-N

> <FORMULA>
C20H14N6O2

> <MOLECULAR_WEIGHT>
370.3642

> <EXACT_MASS>
370.117823722

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
42

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.0003028551126794409

> <JCHEM_AVERAGE_POLARIZABILITY>
38.31714822258383

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-{3-[5-(1H-1,2,4-triazol-3-yl)-1H-indazol-3-yl]phenyl}furan-2-carboxamide

> <ALOGPS_LOGP>
3.52

> <JCHEM_LOGP>
3.5248886933333328

> <ALOGPS_LOGS>
-3.59

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.999060864823262

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.506769012642184

> <JCHEM_PKA_STRONGEST_BASIC>
1.8954267935498283

> <JCHEM_POLAR_SURFACE_AREA>
112.49

> <JCHEM_REFRACTIVITY>
117.0343

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.41e-02 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 N-{3-[5-(1H-1,2,4-triazol-3-yl)-1H-indazol-3-yl]phenyl}furan-2-carboxamide (DB07020)

Structure for N-{3-[5-(1H-1,2,4-triazol-3-yl)-1H-indazol-3-yl]phenyl}furan-2-carboxamide (DB07020)