3D structure for (2R)-2-{[4-chloro-6-(ethylamino)-1,3,5-triazin-2-yl]amino}-2-methylbutanenitrile (DB07552)

449597
  -OEChem-10311712363D

32 32  0     1  0  0  0  0  0999 V2000
    3.7448    2.6927    0.0430 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.0883    1.6359    0.0338 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4140   -0.1653    0.0444 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9658   -1.9241    0.0549 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2100    2.0983    0.0370 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7724    0.2772    0.0478 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2006   -0.7723   -2.1128 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2456    0.7590    0.0333 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2532   -0.0924    1.3217 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5012    1.6411   -0.0047 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4264   -1.0631    1.4424 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2143    1.1767    0.0385 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2194   -0.0986   -1.1679 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7044   -0.5367    0.0487 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9293   -2.9084    0.0568 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4488    1.5803    0.0416 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5309   -4.3005    0.0413 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2610    0.5706    2.1976 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3530   -0.7035    1.4280 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4709    2.3330   -0.8565 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4206    1.0549   -0.1115 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5878    2.2520    0.9017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2202    2.6410    0.0426 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3308   -1.6417    2.3677 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4545   -1.7753    0.6126 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3849   -0.5390    1.4883 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3019   -2.8012    0.9491 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2868   -2.7897   -0.8234 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9411   -2.2001    0.0601 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1493   -4.4524   -0.8499 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1640   -4.4656    0.9198 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7411   -5.0581    0.0423 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  2  8  1  0  0  0  0
  2 12  1  0  0  0  0
  2 23  1  0  0  0  0
  3 12  1  0  0  0  0
  3 14  2  0  0  0  0
  4 14  1  0  0  0  0
  4 15  1  0  0  0  0
  4 29  1  0  0  0  0
  5 12  2  0  0  0  0
  5 16  1  0  0  0  0
  6 14  1  0  0  0  0
  6 16  2  0  0  0  0
  7 13  3  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 13  1  0  0  0  0
  9 11  1  0  0  0  0
  9 18  1  0  0  0  0
  9 19  1  0  0  0  0
 10 20  1  0  0  0  0
 10 21  1  0  0  0  0
 10 22  1  0  0  0  0
 11 24  1  0  0  0  0
 11 25  1  0  0  0  0
 11 26  1  0  0  0  0
 15 17  1  0  0  0  0
 15 27  1  0  0  0  0
 15 28  1  0  0  0  0
 17 30  1  0  0  0  0
 17 31  1  0  0  0  0
 17 32  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07552

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CCNC1=NC(Cl)=NC(NC(C)(CC)C#N)=N1

> <INCHI_IDENTIFIER>
InChI=1S/C10H15ClN6/c1-4-10(3,6-12)17-9-15-7(11)14-8(16-9)13-5-2/h4-5H2,1-3H3,(H2,13,14,15,16,17)/t10-/m1/s1

> <INCHI_KEY>
IUCVBFHDSFSEIK-SNVBAGLBSA-N

> <FORMULA>
C10H15ClN6

> <MOLECULAR_WEIGHT>
254.719

> <EXACT_MASS>
254.104672217

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
32

> <JCHEM_AVERAGE_POLARIZABILITY>
25.96853317974551

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2R)-2-{[4-chloro-6-(ethylimino)-1,6-dihydro-1,3,5-triazin-2-yl]amino}-2-methylbutanenitrile

> <ALOGPS_LOGP>
2.57

> <JCHEM_LOGP>
1.4313283255618932

> <ALOGPS_LOGS>
-2.93

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
16.327056059387257

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.14990413467494

> <JCHEM_PKA_STRONGEST_BASIC>
7.3808645852710315

> <JCHEM_POLAR_SURFACE_AREA>
84.92999999999999

> <JCHEM_REFRACTIVITY>
66.2725

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.96e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-2-{[4-chloro-6-(ethylimino)-1H-1,3,5-triazin-2-yl]amino}-2-methylbutanenitrile

> <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 (2R)-2-{[4-chloro-6-(ethylamino)-1,3,5-triazin-2-yl]amino}-2-methylbutanenitrile (DB07552)

Structure for (2R)-2-{[4-chloro-6-(ethylamino)-1,3,5-triazin-2-yl]amino}-2-methylbutanenitrile (DB07552)