3D structure for N-[2-(6-AMINO-4-METHYLPYRIDIN-2-YL)ETHYL]-4-CYANOBENZAMIDE (DB07389)

10221335
  -OEChem-10051721013D

37 38  0     0  0  0  0  0  0999 V2000
   -0.9430   -2.9432    0.8198 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2708   -1.6255   -0.6523 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2000    0.2842    0.9547 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8952    2.5764    1.5277 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1482    2.3843   -0.3721 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4660   -2.0572    0.4004 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4574   -2.4502   -0.6762 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9261   -0.6250    0.2810 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0324   -0.3465   -0.4909 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4296    0.9832   -0.5798 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7132    1.9636    0.0976 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8674   -1.9290    0.1038 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6161    1.5659    0.8445 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9911   -1.0114    0.0025 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6181    1.3577   -1.3983 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2892   -1.4712    0.2257 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7713    0.3283   -0.3177 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3671   -0.5914    0.1282 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8493    1.2081   -0.4150 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1473    0.7482   -0.1920 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2509    1.6505   -0.2914 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0169   -2.1957    1.3925 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3302   -2.7315    0.3614 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8979   -2.3468   -1.6741 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1664   -3.4980   -0.5442 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5727   -1.1288   -1.0132 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2731   -0.8198   -1.2684 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0066    3.0074    0.0379 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1437    2.2133   -0.9609 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3377    0.5337   -1.4527 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3073    1.6179   -2.4149 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4823   -2.5121    0.4720 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7758    0.7356   -0.4675 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3732   -0.9648    0.3039 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6618    2.2513   -0.6585 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3907    3.4114    1.8151 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0970    2.2799    2.0757 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  2  0  0  0  0
  2  7  1  0  0  0  0
  2 12  1  0  0  0  0
  2 27  1  0  0  0  0
  3  8  2  0  0  0  0
  3 13  1  0  0  0  0
  4 13  1  0  0  0  0
  4 36  1  0  0  0  0
  4 37  1  0  0  0  0
  5 21  3  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 22  1  0  0  0  0
  6 23  1  0  0  0  0
  7 24  1  0  0  0  0
  7 25  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 26  1  0  0  0  0
 10 11  1  0  0  0  0
 10 15  1  0  0  0  0
 11 13  2  0  0  0  0
 11 28  1  0  0  0  0
 12 14  1  0  0  0  0
 14 16  2  0  0  0  0
 14 17  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 18  1  0  0  0  0
 16 32  1  0  0  0  0
 17 19  2  0  0  0  0
 17 33  1  0  0  0  0
 18 20  2  0  0  0  0
 18 34  1  0  0  0  0
 19 20  1  0  0  0  0
 19 35  1  0  0  0  0
 20 21  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07389

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CC1=CC(N)=NC(CCNC(=O)C2=CC=C(C=C2)C#N)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C16H16N4O/c1-11-8-14(20-15(18)9-11)6-7-19-16(21)13-4-2-12(10-17)3-5-13/h2-5,8-9H,6-7H2,1H3,(H2,18,20)(H,19,21)

> <INCHI_KEY>
QINCZVSBLITNRD-UHFFFAOYSA-N

> <FORMULA>
C16H16N4O

> <MOLECULAR_WEIGHT>
280.3244

> <EXACT_MASS>
280.132411154

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
37

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.5402301870098213

> <JCHEM_AVERAGE_POLARIZABILITY>
30.826369461427298

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-[2-(6-amino-4-methylpyridin-2-yl)ethyl]-4-cyanobenzamide

> <ALOGPS_LOGP>
1.64

> <JCHEM_LOGP>
2.007896646666667

> <ALOGPS_LOGS>
-3.88

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.540197271731296

> <JCHEM_PKA_STRONGEST_BASIC>
7.070038413356968

> <JCHEM_POLAR_SURFACE_AREA>
91.8

> <JCHEM_REFRACTIVITY>
82.4427

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.69e-02 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 N-[2-(6-AMINO-4-METHYLPYRIDIN-2-YL)ETHYL]-4-CYANOBENZAMIDE (DB07389)

Structure for N-[2-(6-AMINO-4-METHYLPYRIDIN-2-YL)ETHYL]-4-CYANOBENZAMIDE (DB07389)