3D structure for 6-amino-2-[(thiophen-2-ylmethyl)amino]-1,7-dihydro-8H-imidazo[4,5-g]quinazolin-8-one (DB08514)

24741808
  -OEChem-10051721223D

34 37  0     0  0  0  0  0  0999 V2000
    4.8032    1.7269   -0.5306 S   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4507   -1.9474    1.0856 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6711   -1.9291   -0.0860 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1700    0.0771   -0.9000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8956   -1.5988   -0.7088 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4943    1.6518   -0.3881 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1232    0.1620    0.5012 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6648    2.3498   -0.1400 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5048   -1.2229   -0.0649 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1667    0.0256   -0.5773 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4697    0.7050   -0.2907 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7714   -0.5661    0.2214 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7939   -1.5641    0.3474 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6413   -1.1103   -0.5926 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1610    1.0124   -0.6952 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0261   -0.8504   -1.2291 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1778   -0.8386    0.6357 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6892    0.0469   -0.2191 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7678    1.3226    0.0158 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2539   -0.2940    0.9903 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7867    0.8389    1.6703 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6093    2.0026    0.9547 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0112   -2.5506    0.7410 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9157    1.9929   -1.0930 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7976   -2.8850    0.2186 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1038   -2.5476   -0.4058 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7193   -0.2927   -2.1232 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7775   -1.5713   -1.5762 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2756    2.5688   -0.7582 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2860   -1.3064    1.3727 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2755    0.8024    2.6351 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9146    3.0014    1.2331 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6391    2.2392    0.1191 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3815    3.2473   -0.5178 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  1  0  0  0  0
  1 22  1  0  0  0  0
  2 17  2  0  0  0  0
  3  9  1  0  0  0  0
  3 14  1  0  0  0  0
  3 25  1  0  0  0  0
  4 10  1  0  0  0  0
  4 14  2  0  0  0  0
  5 14  1  0  0  0  0
  5 16  1  0  0  0  0
  5 26  1  0  0  0  0
  6 11  1  0  0  0  0
  6 19  1  0  0  0  0
  6 29  1  0  0  0  0
  7 17  1  0  0  0  0
  7 19  2  0  0  0  0
  8 19  1  0  0  0  0
  8 33  1  0  0  0  0
  8 34  1  0  0  0  0
  9 10  2  0  0  0  0
  9 13  1  0  0  0  0
 10 15  1  0  0  0  0
 11 12  1  0  0  0  0
 11 15  2  0  0  0  0
 12 13  2  0  0  0  0
 12 17  1  0  0  0  0
 13 23  1  0  0  0  0
 15 24  1  0  0  0  0
 16 18  1  0  0  0  0
 16 27  1  0  0  0  0
 16 28  1  0  0  0  0
 18 20  2  0  0  0  0
 20 21  1  0  0  0  0
 20 30  1  0  0  0  0
 21 22  2  0  0  0  0
 21 31  1  0  0  0  0
 22 32  1  0  0  0  0
M  END
> <DATABASE_ID>
DB08514

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
NC1=NC2=CC3=C(NC(NCC4=CC=CS4)=N3)C=C2C(=O)N1

> <INCHI_IDENTIFIER>
InChI=1S/C14H12N6OS/c15-13-17-9-5-11-10(4-8(9)12(21)20-13)18-14(19-11)16-6-7-2-1-3-22-7/h1-5H,6H2,(H2,16,18,19)(H3,15,17,20,21)

> <INCHI_KEY>
IQKMJWDYMFWZRF-UHFFFAOYSA-N

> <FORMULA>
C14H12N6OS

> <MOLECULAR_WEIGHT>
312.35

> <EXACT_MASS>
312.079329726

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
34

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.0031248063039164926

> <JCHEM_AVERAGE_POLARIZABILITY>
32.73609353707535

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
6-amino-2-{[(thiophen-2-yl)methyl]amino}-1H,7H,8H-imidazo[4,5-g]quinazolin-8-one

> <ALOGPS_LOGP>
2.02

> <JCHEM_LOGP>
1.5777024399999997

> <ALOGPS_LOGS>
-3.40

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.600556836563982

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.907784096459178

> <JCHEM_PKA_STRONGEST_BASIC>
4.531359249139564

> <JCHEM_POLAR_SURFACE_AREA>
108.19

> <JCHEM_REFRACTIVITY>
86.2688

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.24e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

$$$$

Similar Structures

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3Dmol.js: molecular visualization with WebGL
Bioinformatics (2015) 31 (8): 1322-1324 doi:10.1093/bioinformatics/btu829

3D structure for 6-amino-2-[(thiophen-2-ylmethyl)amino]-1,7-dihydro-8H-imidazo[4,5-g]quinazolin-8-one (DB08514)

Structure for 6-amino-2-[(thiophen-2-ylmethyl)amino]-1,7-dihydro-8H-imidazo[4,5-g]quinazolin-8-one (DB08514)