3D structure for 6-amino-2-methyl-1,7-dihydro-8H-imidazo[4,5-g]quinazolin-8-one (DB08511)

24741805
  -OEChem-10051721223D

25 27  0     0  0  0  0  0  0999 V2000
   -2.1183   -2.5599   -0.0012 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9010   -1.0069    0.0005 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0242    1.4440    0.0003 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9200    1.2149   -0.0004 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2724   -0.5823   -0.0002 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3165    1.5157   -0.0011 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5821   -0.6297    0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6209    0.7611    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7972    0.7730    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7950   -0.6302    0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3977   -1.3682    0.0008 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4142    1.4823    0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6606    0.1296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1105   -1.3327    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1961    0.7228   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1338    0.0665   -0.0017 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4160   -2.4522    0.0009 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4248    2.5684    0.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2468   -1.9574    0.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0248    2.4567   -0.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5007   -0.4587    0.8857 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4987   -0.4567   -0.8911 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5641    1.0729   -0.0010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2461    1.1102   -0.0020 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2487    2.5276   -0.0015 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  2  0  0  0  0
  2  7  1  0  0  0  0
  2 13  1  0  0  0  0
  2 19  1  0  0  0  0
  3  9  1  0  0  0  0
  3 15  1  0  0  0  0
  3 20  1  0  0  0  0
  4  8  1  0  0  0  0
  4 13  2  0  0  0  0
  5 14  1  0  0  0  0
  5 15  2  0  0  0  0
  6 15  1  0  0  0  0
  6 24  1  0  0  0  0
  6 25  1  0  0  0  0
  7  8  2  0  0  0  0
  7 11  1  0  0  0  0
  8 12  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 14  1  0  0  0  0
 11 17  1  0  0  0  0
 12 18  1  0  0  0  0
 13 16  1  0  0  0  0
 16 21  1  0  0  0  0
 16 22  1  0  0  0  0
 16 23  1  0  0  0  0
M  END
> <DATABASE_ID>
DB08511

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CC1=NC2=C(N1)C=C1C(=O)NC(N)=NC1=C2

> <INCHI_IDENTIFIER>
InChI=1S/C10H9N5O/c1-4-12-7-2-5-6(3-8(7)13-4)14-10(11)15-9(5)16/h2-3H,1H3,(H,12,13)(H3,11,14,15,16)

> <INCHI_KEY>
PLJNUNPYZVVIRA-UHFFFAOYSA-N

> <FORMULA>
C10H9N5O

> <MOLECULAR_WEIGHT>
215.2114

> <EXACT_MASS>
215.080709935

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
25

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.007791029579855697

> <JCHEM_AVERAGE_POLARIZABILITY>
21.9430566781788

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
6-amino-2-methyl-1H,7H,8H-imidazo[4,5-g]quinazolin-8-one

> <ALOGPS_LOGP>
0.28

> <JCHEM_LOGP>
-0.09361545199999968

> <ALOGPS_LOGS>
-2.98

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.692561755569947

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.062072063859786

> <JCHEM_PKA_STRONGEST_BASIC>
4.925071258768116

> <JCHEM_POLAR_SURFACE_AREA>
96.16

> <JCHEM_REFRACTIVITY>
59.539899999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.27e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <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 6-amino-2-methyl-1,7-dihydro-8H-imidazo[4,5-g]quinazolin-8-one (DB08511)

Structure for 6-amino-2-methyl-1,7-dihydro-8H-imidazo[4,5-g]quinazolin-8-one (DB08511)