3D structure for 5,6-Dihydro-Benzo[H]Cinnolin-3-Ylamine (DB04069)

5288116
  -OEChem-10051720273D

26 28  0     0  0  0  0  0  0999 V2000
   -1.1321   -1.4641   -0.1500 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4960   -1.4524   -0.1653 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5605   -0.2716   -0.0290 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0418    2.1293   -0.3567 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3114    2.1749    0.3607 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7665    0.8218   -0.1303 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1036    0.9155    0.1378 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0232   -0.3727    0.0116 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4461   -0.3074    0.0011 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1677    0.7884   -0.1398 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4927    0.9221    0.1379 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7254   -1.5799    0.1624 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8419   -0.4205    0.0148 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1223   -1.6021    0.1667 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1464   -0.2814   -0.0219 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6526    2.9723   -0.0126 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8943    2.2485   -1.4379 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8705    3.0504    0.0101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1567    2.2922    1.4409 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7393    1.7036   -0.2705 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0408    1.8510    0.2622 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1966   -2.5227    0.2833 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9277   -0.4416    0.0118 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6477   -2.5453    0.2861 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0275   -1.1631   -0.1402 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0413    0.4617    0.4773 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  9  2  0  0  0  0
  2 15  2  0  0  0  0
  3 15  1  0  0  0  0
  3 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 16  1  0  0  0  0
  4 17  1  0  0  0  0
  5  7  1  0  0  0  0
  5 18  1  0  0  0  0
  5 19  1  0  0  0  0
  6  8  1  0  0  0  0
  6 10  2  0  0  0  0
  7  9  1  0  0  0  0
  7 11  2  0  0  0  0
  8  9  1  0  0  0  0
  8 12  2  0  0  0  0
 10 13  1  0  0  0  0
 10 20  1  0  0  0  0
 11 15  1  0  0  0  0
 11 21  1  0  0  0  0
 12 14  1  0  0  0  0
 12 22  1  0  0  0  0
 13 14  2  0  0  0  0
 13 23  1  0  0  0  0
 14 24  1  0  0  0  0
M  END
> <DATABASE_ID>
DB04069

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
NC1=NN=C2C(CCC3=CC=CC=C23)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C12H11N3/c13-11-7-9-6-5-8-3-1-2-4-10(8)12(9)15-14-11/h1-4,7H,5-6H2,(H2,13,14)

> <INCHI_KEY>
QKVREUJWFZJEJK-UHFFFAOYSA-N

> <FORMULA>
C12H11N3

> <MOLECULAR_WEIGHT>
197.2358

> <EXACT_MASS>
197.095297367

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
26

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.06969063463054143

> <JCHEM_AVERAGE_POLARIZABILITY>
21.465234294769406

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5H,6H-benzo[h]cinnolin-3-amine

> <ALOGPS_LOGP>
1.76

> <JCHEM_LOGP>
2.1375275769999997

> <ALOGPS_LOGS>
-2.04

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
4.875457219603279

> <JCHEM_POLAR_SURFACE_AREA>
51.8

> <JCHEM_REFRACTIVITY>
61.822700000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.80e+00 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 5,6-Dihydro-Benzo[H]Cinnolin-3-Ylamine (DB04069)

Structure for 5,6-Dihydro-Benzo[H]Cinnolin-3-Ylamine (DB04069)