3D structure for Atrazine (DB07392)

2256
  -OEChem-02082015013D

28 28  0     0  0  0  0  0  0999 V2000
   -1.4425    3.8203   -0.1067 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.1604    0.4365    0.1057 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2867   -1.0529    0.0325 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0528   -0.3391    0.0703 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4264    2.0113    0.0066 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8486    1.2493   -0.0308 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7052   -0.9026    0.1660 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1224   -0.8435    0.7203 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6783   -1.5257   -1.2236 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8047    0.7107    0.0596 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9029   -2.4287    0.0879 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3503    0.0036    0.0237 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1117   -3.3410    0.1242 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9020    2.2018   -0.0358 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1146   -1.5229    0.8520 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7907    1.2284    0.0472 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5538   -1.8470    0.7977 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7777   -0.2407    0.0813 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1314   -0.3935    1.7193 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6576   -1.6165   -1.6090 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1148   -2.5299   -1.2060 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2474   -0.9230   -1.9406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2931   -2.6856   -0.7864 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2967   -2.6169    0.9820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2653   -0.7918   -0.0060 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7347   -3.1326    1.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7333   -3.2048   -0.7672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8002   -4.3892    0.1671 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  2  7  1  0  0  0  0
  2 10  1  0  0  0  0
  2 16  1  0  0  0  0
  3 11  1  0  0  0  0
  3 12  1  0  0  0  0
  3 25  1  0  0  0  0
  4 10  1  0  0  0  0
  4 12  2  0  0  0  0
  5 10  2  0  0  0  0
  5 14  1  0  0  0  0
  6 12  1  0  0  0  0
  6 14  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 15  1  0  0  0  0
  8 17  1  0  0  0  0
  8 18  1  0  0  0  0
  8 19  1  0  0  0  0
  9 20  1  0  0  0  0
  9 21  1  0  0  0  0
  9 22  1  0  0  0  0
 11 13  1  0  0  0  0
 11 23  1  0  0  0  0
 11 24  1  0  0  0  0
 13 26  1  0  0  0  0
 13 27  1  0  0  0  0
 13 28  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07392

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CCNC1=NC(NC(C)C)=NC(Cl)=N1

> <INCHI_IDENTIFIER>
InChI=1S/C8H14ClN5/c1-4-10-7-12-6(9)13-8(14-7)11-5(2)3/h5H,4H2,1-3H3,(H2,10,11,12,13,14)

> <INCHI_KEY>
MXWJVTOOROXGIU-UHFFFAOYSA-N

> <FORMULA>
C8H14ClN5

> <MOLECULAR_WEIGHT>
215.683

> <EXACT_MASS>
215.09377318

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
28

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.0010193411162546994

> <JCHEM_AVERAGE_POLARIZABILITY>
22.58198260263649

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
6-chloro-N2-ethyl-N4-(propan-2-yl)-1,3,5-triazine-2,4-diamine

> <ALOGPS_LOGP>
2.70

> <JCHEM_LOGP>
2.197601595

> <ALOGPS_LOGS>
-3.90

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.840321992089635

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.479063900877549

> <JCHEM_PKA_STRONGEST_BASIC>
4.202949117144095

> <JCHEM_POLAR_SURFACE_AREA>
62.730000000000004

> <JCHEM_REFRACTIVITY>
62.215799999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.75e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
11-[(1S,3aS,3bR,4R,9bS,11aS)-1,7-dihydroxy-11a-methyl-1H,2H,3H,3aH,3bH,4H,5H,9bH,10H,11H-cyclopenta[a]phenanthren-4-yl]-N-butyl-N-methylundecanamide

> <JCHEM_VEBER_RULE>
0

$$$$

Similar Structures

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Nicholas Rego and David Koes
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Bioinformatics (2015) 31 (8): 1322-1324 doi:10.1093/bioinformatics/btu829

3D structure for Atrazine (DB07392)

Structure for Atrazine (DB07392)