Mrv0541 02231216562D          

 27 30  0  0  0  0            999 V2000
   -2.2902    3.7972    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5757    3.3847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8612    3.7972    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5757    2.5597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8612    2.1472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8612    1.3222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5757    0.9097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2902    1.3222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2902    2.1472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4042    0.1028    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9562   -0.5103    0.0000 Zn  0  0  0  0  0  0  0  0  0  0  0  0
   -0.5837    0.0165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2481    0.7702    0.0000 N   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
   -0.5837   -1.4124    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  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  4  9  1  0  0  0  0
  7 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  2  0  0  0  0
  6 13  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 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  1  0  0  0  0
M  END
> <DATABASE_ID>
DB03443

> <DATABASE_NAME>
drugbank

> <SMILES>
NC(N)C1=CC2=C(C=C1)N([Zn])C(=N2)C(=O)c1nc2ccc(cc2n1)C(N)N

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_AVERAGE_POLARIZABILITY>
39.6844410276519

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_EXACT_MASS>
412.073853752

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C17H16N8OZn

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
[5-(diaminomethyl)-2-{[5-(diaminomethyl)-1,3-benzodiazol-2-yl]carbonyl}-1H-1,3-benzodiazol-1-yl]zinc

> <ALOGPS_LOGP>
-0.36

> <JCHEM_LOGP>
0.7366999999999998

> <ALOGPS_LOGS>
-2.70

> <JCHEM_MASS>
413.771

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA_STRONGEST_BASIC>
7.890794050300393

> <JCHEM_POLAR_SURFACE_AREA>
164.75000000000003

> <JCHEM_REFRACTIVITY>
95.64189999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.33e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[5-(diaminomethyl)-2-{[5-(diaminomethyl)-1,3-benzodiazol-2-yl]carbonyl}-1,3-benzodiazol-1-yl]zinc

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03443

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Bis(5-Amidino-Benzimidazolyl)Methanone Zinc

$$$$