Mrv1909 11261921482D          

  8  7  0  0  0  0            999 V2000
    1.7862   -0.0783    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717    1.1592    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572    0.3341    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7862    0.3341    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717   -0.9034    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572   -0.0783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717   -0.0783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717    0.3341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  2  8  2  0  0  0  0
  3  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  7  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
M  END
> <DATABASE_ID>
DB02751

> <DATABASE_NAME>
drugbank

> <SMILES>
NC(N)=NCC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C3H7N3O2/c4-3(5)6-1-2(7)8/h1H2,(H,7,8)(H4,4,5,6)

> <INCHI_KEY>
BPMFZUMJYQTVII-UHFFFAOYSA-N

> <FORMULA>
C3H7N3O2

> <MOLECULAR_WEIGHT>
117.1066

> <EXACT_MASS>
117.053826483

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
15

> <JCHEM_AVERAGE_POLARIZABILITY>
10.574509629381675

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-1.57

> <JCHEM_LOGP>
-3.1801836382121538

> <ALOGPS_LOGS>
-0.80

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.2489504021985325

> <JCHEM_PKA_STRONGEST_BASIC>
11.777680548302877

> <JCHEM_POLAR_SURFACE_AREA>
101.69999999999999

> <JCHEM_REFRACTIVITY>
26.425200000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.87e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-{[(1S)-1-{[(1S)-1-carbamoyl-2-carboxyethyl]carbamoyl}-2-phenylethyl]amino}-4-phenylbutanoic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02751

> <SECONDARY_ACCESSION_NUMBERS>
EXPT02364

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Glycocyamine

> <SYNONYMS>
Amidinoglycine; Betacyamine; Guanidineacetic acid; Guanidoacetic acid; Guanyl glycine; N-(aminoiminomethyl)glycine; N-amidinoglycine

> <SALTS>
Glycocyamine hydrochloride; Glycocyamine phosphate

$$$$