Mrv1909 01132014012D          

 26 28  0  0  0  0            999 V2000
   -0.0921    0.0381    0.0000 Zn  0  2  0  0  0  0  0  0  0  0  0  0
   -0.7822   -0.3602    0.0000 N   0  5  0  0  0  0  0  0  0  0  0  0
   -0.0921    0.8348    0.0000 N   0  5  0  0  0  0  0  0  0  0  0  0
   -2.0595   -0.4934    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6155    2.0076    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7256   -3.4425    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    1.6054    4.0591    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -1.4675   -4.0097    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7257    3.2531    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4722    0.8348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4722    0.0381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7822    1.2332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9489   -1.1346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4950    1.3664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7367   -1.2167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1722    2.0897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4542   -1.7949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3143    1.2682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0845   -1.9648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6463    2.7650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6053   -2.6365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4675    2.6858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7846   -2.5510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8037    1.9324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9328   -3.3628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9329    3.3327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2 11  1  0  0  0  0
  2 13  1  0  0  0  0
  3 12  1  0  0  0  0
  3 14  1  0  0  0  0
  4 11  2  0  0  0  0
  4 15  1  0  0  0  0
  5 12  2  0  0  0  0
  5 16  1  0  0  0  0
  6 25  2  0  0  0  0
  7 26  2  0  0  0  0
  8 25  1  0  0  0  0
  9 26  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 13 15  2  0  0  0  0
 13 17  1  0  0  0  0
 14 16  2  0  0  0  0
 14 18  1  0  0  0  0
 15 19  1  0  0  0  0
 16 20  1  0  0  0  0
 17 23  2  0  0  0  0
 18 24  2  0  0  0  0
 19 21  2  0  0  0  0
 20 22  2  0  0  0  0
 21 23  1  0  0  0  0
 21 25  1  0  0  0  0
 22 24  1  0  0  0  0
 22 26  1  0  0  0  0
M  CHG  5   1   2   2  -1   3  -1   6   1   7   1
M  END
> <DATABASE_ID>
DB04008

> <DATABASE_NAME>
drugbank

> <SMILES>
[Zn++].NC(=[NH2+])C1=CC2=C([N-]C(CC3=NC4=C([N-]3)C=CC(=C4)C(N)=[NH2+])=N2)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C17H14N8.Zn/c18-16(19)8-1-3-10-12(5-8)24-14(22-10)7-15-23-11-4-2-9(17(20)21)6-13(11)25-15;/h1-6H,7H2,(H6-2,18,19,20,21,22,23,24,25);/q-2;+2/p+2

> <INCHI_KEY>
MXICWYSXOKPLOW-UHFFFAOYSA-P

> <FORMULA>
C17H16N8Zn

> <MOLECULAR_WEIGHT>
397.772

> <EXACT_MASS>
396.07893913

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
42

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
2.025474632967144

> <JCHEM_AVERAGE_POLARIZABILITY>
36.24290468605708

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
zinc(2+) 5-[amino(iminiumyl)methyl]-2-({5-[amino(iminiumyl)methyl]-1H-1,3-benzodiazol-1-id-2-yl}methyl)-1H-1,3-benzodiazol-1-ide

> <ALOGPS_LOGP>
0.35

> <JCHEM_LOGP>
0.14279598387979064

> <ALOGPS_LOGS>
-3.32

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
2

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA>
12.221212751583314

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.487384267438653

> <JCHEM_PKA_STRONGEST_BASIC>
10.960135259592338

> <JCHEM_POLAR_SURFACE_AREA>
154.78000000000003

> <JCHEM_REFRACTIVITY>
118.6852

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.50e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-amino-9-[(2R,3R,4S,5R)-5-({[({[(2R,3S,4R,5R)-5-(2-amino-6-oxo-3H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy(hydroxy)phosphoryl}oxy(hydroxy)phosphoryl)oxy(hydroxy)phosphoryl]oxy}methyl)-3,4-dihydroxyoxolan-2-yl]-7-methyl-6-oxo-3H-9lambda5-purin-9-ylium

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04008

> <SECONDARY_ACCESSION_NUMBERS>
EXPT00628

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Zinc;[amino-[2-[[5-[amino(azaniumylidene)methyl]benzimidazol-1-id-2-yl]methyl]benzimidazol-1-id-5-yl]methylidene]azanium

> <SYNONYMS>
bis(5-amidino-benzimidazolyl)methane zinc

$$$$