3D structure for 7-(1-ETHYL-PROPYL)-7H-PYRROLO-[3,2-F]QUINAZOLINE-1,3-DIAMINE (DB07862)

1881
  -OEChem-10051721103D

39 41  0     0  0  0  0  0  0999 V2000
    2.1294   -0.2705    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1005    1.4422    0.0004 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7820   -0.8729    0.0001 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2212   -2.6006   -0.0003 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3704    0.8488    0.0009 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4053    0.4119    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8958    0.3395   -0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2334    0.1127    1.2697 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2339    0.1133   -1.2686 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0684   -0.6694   -0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9825   -1.6308   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6354   -1.9097   -0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4391   -0.2836   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5613    1.6950   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5033    0.4658    2.5597 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5042    0.4670   -2.5587 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8079    1.0739   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7992    2.0311   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4802   -1.2138   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0156    0.4503    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2115    1.4898    0.0007 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1669    0.6878    1.2314 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5192   -0.9457    1.3024 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5195   -0.9452   -1.3016 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1675    0.6882   -1.2298 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8373   -2.2936    0.0053 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2585   -2.9200    0.0213 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3082    2.4810   -0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1676    0.3182    3.4173 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6222   -0.1643    2.7128 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1848    1.5130    2.5559 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1858    1.5143   -2.5545 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6231   -0.1629   -2.7126 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1688    0.3198   -3.4162 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0654    3.0875   -0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0464   -3.1832    0.0949 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5617   -2.9337   -0.6922 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0955    0.1448    0.0017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5987    1.8333    0.0019 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1  7  1  0  0  0  0
  1 11  1  0  0  0  0
  2 17  1  0  0  0  0
  2 20  2  0  0  0  0
  3 19  2  0  0  0  0
  3 20  1  0  0  0  0
  4 19  1  0  0  0  0
  4 36  1  0  0  0  0
  4 37  1  0  0  0  0
  5 20  1  0  0  0  0
  5 38  1  0  0  0  0
  5 39  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  6 21  1  0  0  0  0
  7 10  2  0  0  0  0
  7 14  1  0  0  0  0
  8 15  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
  9 16  1  0  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
 11 12  2  0  0  0  0
 11 26  1  0  0  0  0
 12 27  1  0  0  0  0
 13 17  2  0  0  0  0
 13 19  1  0  0  0  0
 14 18  2  0  0  0  0
 14 28  1  0  0  0  0
 15 29  1  0  0  0  0
 15 30  1  0  0  0  0
 15 31  1  0  0  0  0
 16 32  1  0  0  0  0
 16 33  1  0  0  0  0
 16 34  1  0  0  0  0
 17 18  1  0  0  0  0
 18 35  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07862

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CCC(CC)N1C=CC2=C1C=CC1=C2C(N)=NC(N)=N1

> <INCHI_IDENTIFIER>
InChI=1S/C15H19N5/c1-3-9(4-2)20-8-7-10-12(20)6-5-11-13(10)14(16)19-15(17)18-11/h5-9H,3-4H2,1-2H3,(H4,16,17,18,19)

> <INCHI_KEY>
GCPJCLJGTVTGRF-UHFFFAOYSA-N

> <FORMULA>
C15H19N5

> <MOLECULAR_WEIGHT>
269.3449

> <EXACT_MASS>
269.164045633

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
39

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.39470195270973363

> <JCHEM_AVERAGE_POLARIZABILITY>
30.228695373834917

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
7-(pentan-3-yl)-7H-pyrrolo[3,2-f]quinazoline-1,3-diamine

> <ALOGPS_LOGP>
3.23

> <JCHEM_LOGP>
3.1813200103333323

> <ALOGPS_LOGS>
-3.21

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.773452612677154

> <JCHEM_PKA_STRONGEST_BASIC>
5.981407854536754

> <JCHEM_POLAR_SURFACE_AREA>
82.75

> <JCHEM_REFRACTIVITY>
82.65939999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.67e-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 7-(1-ETHYL-PROPYL)-7H-PYRROLO-[3,2-F]QUINAZOLINE-1,3-DIAMINE (DB07862)

Structure for 7-(1-ETHYL-PROPYL)-7H-PYRROLO-[3,2-F]QUINAZOLINE-1,3-DIAMINE (DB07862)