3D structure for 1-methyl-8-(phenylamino)-4,5-dihydro-1H-pyrazolo[4,3-h]quinazoline-3-carboxylic acid (DB08355)

44129603
  -OEChem-10051721193D

39 42  0     0  0  0  0  0  0999 V2000
   -5.0468   -2.6711   -0.0924 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7154   -0.5244    0.2414 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3170   -1.3463   -0.2593 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4991   -1.9949   -0.2389 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8691    0.6457   -0.0161 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4582    2.9884    0.0251 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1122    1.3234    0.0722 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3035    1.6123    0.3459 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7834    0.2443    0.0817 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3292    2.7012   -0.1790 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4379   -0.0031   -0.0781 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8623    2.3504   -0.0493 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4223    1.0244   -0.0540 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3897   -1.0181   -0.0264 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1435    3.2966   -0.0204 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1092   -2.1183   -0.4385 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7439    1.6690    0.0241 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7869   -1.3353    0.0559 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7818    0.0858    0.0863 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0553   -0.0244   -0.4720 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1723   -1.0304    0.6593 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7196   -1.2510   -0.4574 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8365   -2.2570    0.6740 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1102   -2.3673    0.1158 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2903    1.7613   -0.1047 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4183    1.7306    1.4310 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5407    3.6434    0.3405 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5293    2.8664   -1.2459 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0776    4.3587   -0.0400 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3788   -2.2120    0.5325 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3720   -3.1130   -0.8105 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5303   -1.6277   -1.1747 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7202    2.1298   -0.0355 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0072   -2.8623   -0.0325 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5410    0.8377   -0.9221 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2135   -0.9714    1.1611 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7114   -1.3369   -0.8915 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3683   -3.1228    1.1331 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6288   -3.3214    0.1305 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  1  0  0  0  0
  1 34  1  0  0  0  0
  2 18  2  0  0  0  0
  3  4  1  0  0  0  0
  3 11  1  0  0  0  0
  3 16  1  0  0  0  0
  4 14  2  0  0  0  0
  5 13  2  0  0  0  0
  5 17  1  0  0  0  0
  6 15  1  0  0  0  0
  6 17  2  0  0  0  0
  7 17  1  0  0  0  0
  7 19  1  0  0  0  0
  7 33  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 25  1  0  0  0  0
  8 26  1  0  0  0  0
  9 11  2  0  0  0  0
  9 14  1  0  0  0  0
 10 12  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
 11 13  1  0  0  0  0
 12 13  1  0  0  0  0
 12 15  2  0  0  0  0
 14 18  1  0  0  0  0
 15 29  1  0  0  0  0
 16 30  1  0  0  0  0
 16 31  1  0  0  0  0
 16 32  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 35  1  0  0  0  0
 21 23  2  0  0  0  0
 21 36  1  0  0  0  0
 22 24  2  0  0  0  0
 22 37  1  0  0  0  0
 23 24  1  0  0  0  0
 23 38  1  0  0  0  0
 24 39  1  0  0  0  0
M  END
> <DATABASE_ID>
DB08355

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CN1N=C(C(O)=O)C2=C1C1=NC(NC3=CC=CC=C3)=NC=C1CC2

> <INCHI_IDENTIFIER>
InChI=1S/C17H15N5O2/c1-22-15-12(14(21-22)16(23)24)8-7-10-9-18-17(20-13(10)15)19-11-5-3-2-4-6-11/h2-6,9H,7-8H2,1H3,(H,23,24)(H,18,19,20)

> <INCHI_KEY>
ZOBRPBVIEUWYJR-UHFFFAOYSA-N

> <FORMULA>
C17H15N5O2

> <MOLECULAR_WEIGHT>
321.3333

> <EXACT_MASS>
321.122574749

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
39

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9998263618956525

> <JCHEM_AVERAGE_POLARIZABILITY>
33.9220578878908

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-methyl-8-(phenylamino)-1H,4H,5H-pyrazolo[4,3-h]quinazoline-3-carboxylic acid

> <ALOGPS_LOGP>
2.62

> <JCHEM_LOGP>
2.9518694390759417

> <ALOGPS_LOGS>
-3.12

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
13.747098852161926

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.1521705057067457

> <JCHEM_PKA_STRONGEST_BASIC>
1.6964711437421687

> <JCHEM_POLAR_SURFACE_AREA>
92.93

> <JCHEM_REFRACTIVITY>
99.86399999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.44e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

$$$$

Similar Structures

Viewer powered by 3dmol.js

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 1-methyl-8-(phenylamino)-4,5-dihydro-1H-pyrazolo[4,3-h]quinazoline-3-carboxylic acid (DB08355)

Structure for 1-methyl-8-(phenylamino)-4,5-dihydro-1H-pyrazolo[4,3-h]quinazoline-3-carboxylic acid (DB08355)