3D structure for 3-(5-Amino-3-imino-3H-pyrazol-4-ylazo)-benzoic acid (DB08668)

11840990
  -OEChem-11111916403D

26 27  0     0  0  0  0  0  0999 V2000
   -5.5584    0.3051   -0.0054 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2626    2.1726   -0.0025 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4691    0.0924    0.0025 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5108   -0.7565   -0.0001 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9165    0.3563   -0.0023 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2970    1.4814    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3284   -1.9385   -0.0047 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0353    2.1995    0.0043 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8543   -0.3961    0.0031 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9271    0.4952    0.0017 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2355    0.0117    0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0898   -1.7710    0.0032 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4711   -1.3631    0.0010 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3982   -2.2543    0.0022 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6525   -0.1584   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0131   -0.6934   -0.0026 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9289    1.2765    0.0012 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3547    0.9407   -0.0021 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7358    1.5660    0.0009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2786   -2.4941    0.0040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4731   -1.7827    0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5793    1.0978    0.0054 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5814   -3.3250    0.0023 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3507   -2.0237   -0.0061 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5002    3.1138    0.0051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3063    0.9400   -0.0076 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  1  0  0  0  0
  1 26  1  0  0  0  0
  2 18  2  0  0  0  0
  3  4  1  0  0  0  0
  3  9  1  0  0  0  0
  3 22  1  0  0  0  0
  4 15  2  0  0  0  0
  5  6  2  0  0  0  0
  5 16  1  0  0  0  0
  6 17  1  0  0  0  0
  7 16  2  0  0  0  0
  7 24  1  0  0  0  0
  8 17  2  0  0  0  0
  8 25  1  0  0  0  0
  9 10  1  0  0  0  0
  9 12  2  0  0  0  0
 10 11  2  0  0  0  0
 10 19  1  0  0  0  0
 11 13  1  0  0  0  0
 11 18  1  0  0  0  0
 12 14  1  0  0  0  0
 12 20  1  0  0  0  0
 13 14  2  0  0  0  0
 13 21  1  0  0  0  0
 14 23  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
M  END
> <DATABASE_ID>
DB08668

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
OC(=O)C1=CC(NN=C2C(=N)N=NC2=N)=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C10H8N6O2/c11-8-7(9(12)16-15-8)14-13-6-3-1-2-5(4-6)10(17)18/h1-4,11-13H,(H,17,18)

> <INCHI_KEY>
MBYHOWWAJOLPNG-UHFFFAOYSA-N

> <FORMULA>
C10H8N6O2

> <MOLECULAR_WEIGHT>
244.214

> <EXACT_MASS>
244.070873522

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
26

> <JCHEM_AVERAGE_POLARIZABILITY>
22.66585442218538

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-[2-(3,5-diimino-4,5-dihydro-3H-pyrazol-4-ylidene)hydrazin-1-yl]benzoic acid

> <ALOGPS_LOGP>
0.45

> <JCHEM_LOGP>
0.9298850842581831

> <ALOGPS_LOGS>
-3.60

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
7.226372184182015

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.840026309764461

> <JCHEM_PKA_STRONGEST_BASIC>
3.3632404689061515

> <JCHEM_POLAR_SURFACE_AREA>
134.10999999999999

> <JCHEM_REFRACTIVITY>
84.56689999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.13e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biib021

> <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-(5-Amino-3-imino-3H-pyrazol-4-ylazo)-benzoic acid (DB08668)

Structure for 3-(5-Amino-3-imino-3H-pyrazol-4-ylazo)-benzoic acid (DB08668)