Mrv0541 02231217352D          

 27 30  0  0  0  0            999 V2000
   -5.1236   -1.1104    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4092   -1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4092   -2.3479    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -3.6947   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6947   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9802    0.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2657   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4811   -0.0305    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9962   -0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4811   -1.3654    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2657   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9802   -1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1712   -0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1712   -1.5229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1712    0.1271    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6538   -0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387   -0.0305    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    0.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378   -1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387   -1.3654    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668   -1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7812   -1.1104    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668   -2.3479    0.0000 N   0  3  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  4  0  0  0  0
 10 11  4  0  0  0  0
  7 11  4  0  0  0  0
 11 12  4  0  0  0  0
  4 12  4  0  0  0  0
  9 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
 16 17  4  0  0  0  0
 17 18  4  0  0  0  0
 18 19  4  0  0  0  0
 19 20  4  0  0  0  0
 20 21  4  0  0  0  0
 21 22  4  0  0  0  0
 22 23  4  0  0  0  0
 18 23  4  0  0  0  0
 23 24  4  0  0  0  0
 16 24  4  0  0  0  0
 21 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  2  0  0  0  0
M  CHG  2   3   1  27   1
M  END
> <DATABASE_ID>
DB04301

> <DATABASE_NAME>
drugbank

> <SMILES>
NC(=[NH2+])c1ccc2nc(nc2c1)C(O)(O)c1nc2ccc(cc2n1)C(N)=[NH2+]

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_AVERAGE_POLARIZABILITY>
38.154554024572846

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_EXACT_MASS>
364.139621796

> <JCHEM_FORMAL_CHARGE>
2

> <JCHEM_FORMULA>
C17H16N8O2

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-0.30

> <JCHEM_LOGP>
-0.5612316671573043

> <ALOGPS_LOGS>
-3.86

> <JCHEM_MASS>
364.3613

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA>
9.893970237600863

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.028458137850164

> <JCHEM_PKA_STRONGEST_BASIC>
11.085343574385783

> <JCHEM_POLAR_SURFACE_AREA>
195.24

> <JCHEM_REFRACTIVITY>
118.94579999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.10e-02 g/l

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

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04301

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Bis(5-Amidino-2-Benzimidazolyl)Methane Ketone Hydrate

$$$$