Mrv0541 05041400362D          

 25 28  0  0  0  0            999 V2000
   -1.6491    3.2577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6491    2.4327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2201    3.2577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4699    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9346    3.6702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9346    2.0202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2201    2.4327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0574    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2949    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9346    4.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7079   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6491    4.9077    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -0.2201    4.9077    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    5.4223   -0.0000    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    4.7079   -1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7631    1.2132    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7798    1.0799    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3930    1.8806    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7798   -0.2549    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  2  0  0  0  0
  4  2  2  0  0  0  0
  8  1  1  0  0  0  0
  8  5  2  0  0  0  0
  9  2  1  0  0  0  0
  9  6  2  0  0  0  0
 10  3  1  0  0  0  0
 11  4  1  0  0  0  0
 12  5  1  0  0  0  0
 12 10  2  0  0  0  0
 13  6  1  0  0  0  0
 13 11  2  0  0  0  0
 14  7  1  0  0  0  0
 15  7  1  0  0  0  0
 16  8  1  0  0  0  0
 17  9  1  0  0  0  0
 18 16  2  0  0  0  0
 19 16  1  0  0  0  0
 20 17  2  0  0  0  0
 21 17  1  0  0  0  0
 22 10  1  0  0  0  0
 22 14  2  0  0  0  0
 23 11  1  0  0  0  0
 23 15  2  0  0  0  0
 24 12  1  0  0  0  0
 24 14  1  0  0  0  0
 25 13  1  0  0  0  0
 25 15  1  0  0  0  0
M  CHG  3  18   1  19   1  20   1
M  END
> <DATABASE_ID>
DB01705

> <DATABASE_NAME>
drugbank

> <SMILES>
NC(=[NH2+])C1=CC2=C(C=C1)N=C(CC1=NC3=C(N1)C=C(C=C3)C([NH3+])=[NH2+])N2

> <INCHI_IDENTIFIER>
InChI=1S/C17H16N8/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,(H3,18,19)(H3,20,21)(H,22,24)(H,23,25)/p+3

> <INCHI_KEY>
QZKOOEFIMWKZPK-UHFFFAOYSA-Q

> <FORMULA>
C17H19N8

> <MOLECULAR_WEIGHT>
335.3864

> <EXACT_MASS>
335.173267648

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
44

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
2.0491417315929614

> <JCHEM_AVERAGE_POLARIZABILITY>
37.25242030808263

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
3

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
{[2-({6-[amino(iminiumyl)methyl]-1H-1,3-benzodiazol-2-yl}methyl)-1H-1,3-benzodiazol-6-yl](azaniumyl)methylidene}azanium

> <ALOGPS_LOGP>
0.64

> <JCHEM_LOGP>
-0.22268943851966966

> <ALOGPS_LOGS>
-4.92

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
2

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA>
11.94965871199546

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.935010777665944

> <JCHEM_PKA_STRONGEST_BASIC>
11.296685742197253

> <JCHEM_POLAR_SURFACE_AREA>
162.2

> <JCHEM_REFRACTIVITY>
128.7566

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.36e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01705

> <SECONDARY_ACCESSION_NUMBERS>
EXPT00620

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Bis(5-Amidino-Benzimidazolyl)Methane

$$$$