3D structure for 2-chloroethyl-3-sarcosinamide-1-nitrosourea (DB11688)

100773
  -OEChem-10051722323D

25 24  0     0  0  0  0  0  0999 V2000
   -4.2158   -2.2105    0.4389 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.2946   -0.9478   -1.3604 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7407   -1.3930    0.8071 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7608    2.1399    0.0004 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0439    0.6177    0.1526 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2803    0.4506   -0.4394 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5572    1.8782   -0.0993 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5309   -0.4128   -0.2512 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4154    0.7210   -0.3280 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4179   -0.4454   -0.6105 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0334   -0.0139   -0.5898 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7938    1.2178    1.4617 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8290   -1.1209    0.6869 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2083   -0.4808    0.1310 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4052    0.7252   -1.4238 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8706    1.6494    0.0312 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2563    0.0944   -1.0661 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1348   -1.2213   -1.3327 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7974    2.3069    1.3625 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5934    0.9218    2.1484 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1520    0.8731    1.8876 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1194   -0.3836    1.4417 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0073   -1.7161    1.0980 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1854   -1.1458    0.0011 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8984    0.3588   -0.7989 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  2 11  2  0  0  0  0
  3 14  2  0  0  0  0
  4  7  2  0  0  0  0
  5  9  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  6  7  1  0  0  0  0
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
  8 14  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
  9 14  1  0  0  0  0
  9 15  1  0  0  0  0
  9 16  1  0  0  0  0
 10 13  1  0  0  0  0
 10 17  1  0  0  0  0
 10 18  1  0  0  0  0
 12 19  1  0  0  0  0
 12 20  1  0  0  0  0
 12 21  1  0  0  0  0
 13 22  1  0  0  0  0
 13 23  1  0  0  0  0
M  END
> <DATABASE_ID>
DB11688

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CN(CC(N)=O)C(=O)N(CCCl)N=O

> <INCHI_IDENTIFIER>
InChI=1S/C6H11ClN4O3/c1-10(4-5(8)12)6(13)11(9-14)3-2-7/h2-4H2,1H3,(H2,8,12)

> <INCHI_KEY>
HYHJFNXFVPGMBI-UHFFFAOYSA-N

> <FORMULA>
C6H11ClN4O3

> <MOLECULAR_WEIGHT>
222.63

> <EXACT_MASS>
222.0519679

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
25

> <JCHEM_AVERAGE_POLARIZABILITY>
19.635953254440025

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-{[N-(2-chloroethyl)-N'-oxohydrazinecarbonyl](methyl)amino}acetamide

> <ALOGPS_LOGP>
-0.06

> <JCHEM_LOGP>
-0.7471168013333336

> <ALOGPS_LOGS>
-1.77

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.314518621515305

> <JCHEM_PKA_STRONGEST_BASIC>
-4.546686592237716

> <JCHEM_POLAR_SURFACE_AREA>
96.07

> <JCHEM_REFRACTIVITY>
50.43990000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.81e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-{[N-(2-chloroethyl)-N'-oxohydrazinecarbonyl](methyl)amino}acetamide

> <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 2-chloroethyl-3-sarcosinamide-1-nitrosourea (DB11688)

Structure for 2-chloroethyl-3-sarcosinamide-1-nitrosourea (DB11688)