3D structure for (Diaminomethyl-Methyl-Amino)-Acetic Acid (DB02490)

4635864
  -OEChem-10051719563D

20 19  0     1  0  0  0  0  0999 V2000
   -2.5971    0.6238   -0.8862 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2825   -0.9430    0.7289 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4534    0.0899    0.5194 N   0  0  2  0  0  0  0  0  0  0  0  0
    2.1957   -1.4565   -0.1261 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4414    0.8399   -0.7315 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8977   -0.0784    0.2693 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3997   -0.2667   -0.6157 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1256    1.4292    1.0085 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8345   -0.2382   -0.1667 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4287    0.0989    1.2125 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2155   -1.2822   -0.9837 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2602    0.4183   -1.4607 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8767    1.4670    1.4484 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1838    2.1921    0.2238 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8072    1.7215    1.8162 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8908   -2.0885    0.6129 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2052   -1.5722   -0.2031 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3705    1.7975   -0.3914 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4375    0.6563   -0.8450 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5329    0.6173   -0.5921 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 20  1  0  0  0  0
  2  9  2  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  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  6  1  0  0  0  0
  5 18  1  0  0  0  0
  5 19  1  0  0  0  0
  6 10  1  0  0  0  0
  7  9  1  0  0  0  0
  7 11  1  0  0  0  0
  7 12  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  1  0  0  0  0
  8 15  1  0  0  0  0
M  END
> <DATABASE_ID>
DB02490

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

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

> <INCHI_IDENTIFIER>
InChI=1S/C4H11N3O2/c1-7(4(5)6)2-3(8)9/h4H,2,5-6H2,1H3,(H,8,9)

> <INCHI_KEY>
YNHURFGTTODJOO-UHFFFAOYSA-N

> <FORMULA>
C4H11N3O2

> <MOLECULAR_WEIGHT>
133.149

> <EXACT_MASS>
133.085126611

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
20

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.6260494808058151

> <JCHEM_AVERAGE_POLARIZABILITY>
12.933294475406083

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[(diaminomethyl)(methyl)amino]acetic acid

> <ALOGPS_LOGP>
-3.77

> <JCHEM_LOGP>
-3.2302219123623352

> <ALOGPS_LOGS>
0.49

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.741769710215713

> <JCHEM_PKA_STRONGEST_BASIC>
6.764963886372731

> <JCHEM_POLAR_SURFACE_AREA>
92.58

> <JCHEM_REFRACTIVITY>
32.211200000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.12e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <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 (Diaminomethyl-Methyl-Amino)-Acetic Acid (DB02490)

Structure for (Diaminomethyl-Methyl-Amino)-Acetic Acid (DB02490)