3D structure for 2,6-Diamino-8-(1h-Imidazol-2-Ylsulfanylmethyl)-3h-Quinazoline-4-One (DB04543)

446622
  -OEChem-10051720373D

32 34  0     0  0  0  0  0  0999 V2000
   -2.1380    0.4234   -0.9439 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.7008   -0.6138   -0.4054 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8471   -1.4849    0.2584 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0832   -2.2113   -0.1201 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3730    3.9012   -0.0283 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3228   -3.7278    0.1873 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7627   -0.1119   -1.1923 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0796   -0.0365    0.9195 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2008   -0.1362    0.1922 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2558    0.8810    0.3491 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5404    0.2016   -0.0387 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1858    0.5742    0.5970 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6473    2.2189    0.2754 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9357    1.5399   -0.1128 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9837    2.5469    0.0451 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5258   -0.9029   -0.2017 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8157   -2.4500    0.0975 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7736    0.0647   -0.3141 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8696   -0.3640   -0.4318 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4229   -0.3125    0.8677 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3074   -0.3252    1.2095 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6298    1.3828    1.1916 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0889    3.0109    0.3959 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9750    1.8033   -0.2920 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1206   -1.7488    0.3836 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6842    4.6328    0.0866 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3412    4.1413   -0.1945 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9314   -4.5329    0.0871 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3389   -3.9052    0.3573 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7166   -0.0708   -2.2024 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8391   -0.5504   -0.8707 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0008   -0.4598    1.7687 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 18  1  0  0  0  0
  2 16  2  0  0  0  0
  3  9  1  0  0  0  0
  3 17  1  0  0  0  0
  3 25  1  0  0  0  0
  4 16  1  0  0  0  0
  4 17  2  0  0  0  0
  5 15  1  0  0  0  0
  5 26  1  0  0  0  0
  5 27  1  0  0  0  0
  6 17  1  0  0  0  0
  6 28  1  0  0  0  0
  6 29  1  0  0  0  0
  7 18  1  0  0  0  0
  7 19  1  0  0  0  0
  7 30  1  0  0  0  0
  8 18  2  0  0  0  0
  8 20  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
 11 14  2  0  0  0  0
 11 16  1  0  0  0  0
 12 21  1  0  0  0  0
 12 22  1  0  0  0  0
 13 15  2  0  0  0  0
 13 23  1  0  0  0  0
 14 15  1  0  0  0  0
 14 24  1  0  0  0  0
 19 20  2  0  0  0  0
 19 31  1  0  0  0  0
 20 32  1  0  0  0  0
M  END
> <DATABASE_ID>
DB04543

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
NC1=NC2=C(C=C(N)C=C2CSC2=NC=CN2)C(=O)N1

> <INCHI_IDENTIFIER>
InChI=1S/C12H12N6OS/c13-7-3-6(5-20-12-15-1-2-16-12)9-8(4-7)10(19)18-11(14)17-9/h1-4H,5,13H2,(H,15,16)(H3,14,17,18,19)

> <INCHI_KEY>
CEWKWXPCQGWWBM-UHFFFAOYSA-N

> <FORMULA>
C12H12N6OS

> <MOLECULAR_WEIGHT>
288.328

> <EXACT_MASS>
288.079329726

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
32

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.08107436521139898

> <JCHEM_AVERAGE_POLARIZABILITY>
29.13849114739753

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2,6-diamino-8-[(1H-imidazol-2-ylsulfanyl)methyl]-3,4-dihydroquinazolin-4-one

> <ALOGPS_LOGP>
0.26

> <JCHEM_LOGP>
0.48282795366666653

> <ALOGPS_LOGS>
-3.12

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.799948637344368

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.1779677801908

> <JCHEM_PKA_STRONGEST_BASIC>
5.864795151753963

> <JCHEM_POLAR_SURFACE_AREA>
122.17999999999998

> <JCHEM_REFRACTIVITY>
80.7379

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.20e-01 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 2,6-Diamino-8-(1h-Imidazol-2-Ylsulfanylmethyl)-3h-Quinazoline-4-One (DB04543)

Structure for 2,6-Diamino-8-(1h-Imidazol-2-Ylsulfanylmethyl)-3h-Quinazoline-4-One (DB04543)