Mrv1909 01272015552D          

 16 15  0  0  0  0            999 V2000
    1.7866   -0.2064    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0670    0.2030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5026    0.2065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7900   -1.0326    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3579   -0.2099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2152   -0.2030    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4992    1.0326    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3580    0.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9312    0.2134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0706   -0.2133    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7866    0.1928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5027   -0.2169    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7901    1.0224    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2153    0.1962    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -3.9312   -0.2099    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2118    1.0224    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  1  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  2  0  0  0  0
  5  8  1  0  0  0  0
  6  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
M  CHG  2  14   1  16  -1
M  END
> <DATABASE_ID>
DB12750

> <DATABASE_NAME>
drugbank

> <SMILES>
COC(=O)[C@@H](N)CCCNC(=N)N[N+]([O-])=O

> <INCHI_IDENTIFIER>
InChI=1S/C7H15N5O4/c1-16-6(13)5(8)3-2-4-10-7(9)11-12(14)15/h5H,2-4,8H2,1H3,(H3,9,10,11)/t5-/m0/s1

> <INCHI_KEY>
KCWZGJVSDFYRIX-YFKPBYRVSA-N

> <FORMULA>
C7H15N5O4

> <MOLECULAR_WEIGHT>
233.228

> <EXACT_MASS>
233.112403983

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
31

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
2.0000065041292654

> <JCHEM_AVERAGE_POLARIZABILITY>
22.352032271582676

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
methyl (2S)-2-amino-5-(N'-nitrocarbamimidamido)pentanoate

> <ALOGPS_LOGP>
-0.76

> <JCHEM_LOGP>
-1.1542264926666668

> <ALOGPS_LOGS>
-2.52

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
2

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
16.97043271423822

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.95192379924934

> <JCHEM_PKA_STRONGEST_BASIC>
8.033158702667315

> <JCHEM_POLAR_SURFACE_AREA>
143.37

> <JCHEM_REFRACTIVITY>
64.67429999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.98e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methyl (2S)-2-amino-5-(N'-nitrocarbamimidamido)pentanoate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB12750

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
N-omega-nitro-L-arginine methyl ester

> <SYNONYMS>
L-NAME; N-nitro-arginine methyl ester; NG-nitro-L-arginine methyl ester; NG-Nitroarginine methyl ester

$$$$