Mrv0541 02231215402D          

 25 28  0  0  0  0            999 V2000
    4.7812   -2.9299    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668   -2.5174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668   -1.6924    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    3.3523   -2.9299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523   -3.7549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378   -4.1674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233   -3.7549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387   -4.0099    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6538   -3.3424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1712   -3.3424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5837   -4.0569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2481   -4.8106    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8612   -5.3626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8612   -6.1876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5757   -6.6001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2902   -6.1876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2902   -5.3626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5757   -4.9501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4042   -4.1431    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0047   -6.6001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0047   -7.4251    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7191   -6.1876    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    1.1387   -2.6750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233   -2.9299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378   -2.5174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  4  0  0  0  0
  5  6  4  0  0  0  0
  6  7  4  0  0  0  0
  7  8  4  0  0  0  0
  8  9  4  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  4  0  0  0  0
 12 13  4  0  0  0  0
 13 14  4  0  0  0  0
 14 15  4  0  0  0  0
 15 16  4  0  0  0  0
 16 17  4  0  0  0  0
 17 18  4  0  0  0  0
 13 18  4  0  0  0  0
 18 19  4  0  0  0  0
 11 19  4  0  0  0  0
 16 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  2  0  0  0  0
  9 23  4  0  0  0  0
 23 24  4  0  0  0  0
  7 24  4  0  0  0  0
 24 25  4  0  0  0  0
  4 25  4  0  0  0  0
M  CHG  2   3   1  22   1
M  END
> <DATABASE_ID>
DB01705

> <DATABASE_NAME>
drugbank

> <SMILES>
NC(=[NH2+])c1ccc2nc(Cc3nc4ccc(cc4n3)C(N)=[NH2+])nc2c1

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
36.27771900514146

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_EXACT_MASS>
332.149792552

> <JCHEM_FORMAL_CHARGE>
2

> <JCHEM_FORMULA>
C17H16N8

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
{amino[2-({5-[amino(iminiumyl)methyl]-1,3-benzodiazol-2-yl}methyl)-1,3-benzodiazol-5-yl]methylidene}azanium

> <ALOGPS_LOGP>
0.03

> <JCHEM_LOGP>
2.0452281496666664

> <ALOGPS_LOGS>
-4.48

> <JCHEM_MASS>
332.3625

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA_STRONGEST_BASIC>
11.043397983606242

> <JCHEM_POLAR_SURFACE_AREA>
154.77999999999997

> <JCHEM_REFRACTIVITY>
116.06519999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.35e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
{amino[2-({5-[amino(iminio)methyl]-1,3-benzodiazol-2-yl}methyl)-1,3-benzodiazol-5-yl]methylidene}azanium

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01705

> <DRUG_GROUPS>
experimental

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

$$$$