Mrv1909 01102015392D          

 15 14  0  0  0  0            999 V2000
    2.1453   -0.2067    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4308    0.2057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1453   -1.0317    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8597    0.2057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7163   -0.2067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5742   -0.2067    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8597    1.0307    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0018    0.2057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7125   -0.2067    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4270    0.2057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1415   -0.2067    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4270    1.0307    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8585    0.2067    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -2.8585    1.0317    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5742   -0.2106    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  1  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  2  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
M  CHG  2  13   1  15  -1
M  END
> <DATABASE_ID>
DB04223

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C6H13N5O4/c7-4(5(12)13)2-1-3-9-6(8)10-11(14)15/h4H,1-3,7H2,(H,12,13)(H3,8,9,10)/t4-/m0/s1

> <INCHI_KEY>
MRAUNPAHJZDYCK-BYPYZUCNSA-N

> <FORMULA>
C6H13N5O4

> <MOLECULAR_WEIGHT>
219.1985

> <EXACT_MASS>
219.096753929

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
28

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.907661010932209

> <JCHEM_AVERAGE_POLARIZABILITY>
20.191762285238543

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-amino-5-(N'-nitrocarbamimidamido)pentanoic acid

> <ALOGPS_LOGP>
-2.79

> <JCHEM_LOGP>
-3.761745940400234

> <ALOGPS_LOGS>
-2.40

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
10.98849715006004

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.9039893428764256

> <JCHEM_PKA_STRONGEST_BASIC>
9.219310665384352

> <JCHEM_POLAR_SURFACE_AREA>
154.37

> <JCHEM_REFRACTIVITY>
59.9052

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.74e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-[(4-{2-[(6S)-2-amino-4-oxo-1H,5H,6H,7H,8H-pyrido[2,3-d]pyrimidin-6-yl]ethyl}phenyl)formamido]pentanedioic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04223

> <SECONDARY_ACCESSION_NUMBERS>
EXPT02387

> <DRUG_GROUPS>
experimental; investigational

> <GENERIC_NAME>
Nitroarginine

> <SYNONYMS>
L-NNA; N(gamma)-nitro-L-arginine; Ngamma-Nitro-L-arginine; omega-Nitroarginine

$$$$