Mrv0541 02231216092D          

 32 36  0  0  0  0            999 V2000
   -4.1293    1.9361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6444    1.2687    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8993    0.4841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6839    0.2291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2970    0.7812    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0816    0.5262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2532   -0.2807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0378   -0.5357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6509    0.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4794    0.8233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6947    1.0783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4355   -0.2386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0486    0.3134    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6070   -1.0456    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2319   -0.0008    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5644    0.4841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8194    1.2687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2673    1.8818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4604    1.7103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2054    0.9256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3984    0.7541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435   -0.0305    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6284   -0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4534   -0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435   -1.3654    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    0.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556   -1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7575    0.3126    0.0000 C   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
  3  4  1  0  0  0  0
  4  5  1  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
  9 10  1  0  0  0  0
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  6 11  1  0  0  0  0
  9 12  1  0  0  0  0
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  3 15  2  0  0  0  0
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  2 17  1  0  0  0  0
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 21 22  1  0  0  0  0
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 23 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 22 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 26 31  1  0  0  0  0
 20 32  2  0  0  0  0
 16 32  1  0  0  0  0
M  END
> <DATABASE_ID>
DB02354

> <DATABASE_NAME>
drugbank

> <SMILES>
CN1C(CNC2=CC=C(C=C2)C(N)=N)=NC2=C1C=CC(CN1C(C)=NC3=C1C=CC=C3)=C2

> <INCHI_IDENTIFIER>
InChI=1S/C25H25N7/c1-16-29-20-5-3-4-6-23(20)32(16)15-17-7-12-22-21(13-17)30-24(31(22)2)14-28-19-10-8-18(9-11-19)25(26)27/h3-13,28H,14-15H2,1-2H3,(H3,26,27)

> <INCHI_KEY>
IRKPNOLLMNHSOU-UHFFFAOYSA-N

> <FORMULA>
C25H25N7

> <MOLECULAR_WEIGHT>
423.5129

> <EXACT_MASS>
423.217143835

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
57

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
1.0750982402692906

> <JCHEM_AVERAGE_POLARIZABILITY>
48.71179422026364

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-[({1-methyl-5-[(2-methyl-1H-1,3-benzodiazol-1-yl)methyl]-1H-1,3-benzodiazol-2-yl}methyl)amino]benzene-1-carboximidamide

> <ALOGPS_LOGP>
4.68

> <JCHEM_LOGP>
3.0315383323333327

> <ALOGPS_LOGS>
-3.98

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.158268884670502

> <JCHEM_PKA_STRONGEST_BASIC>
12.521156703263957

> <JCHEM_POLAR_SURFACE_AREA>
97.54

> <JCHEM_REFRACTIVITY>
138.53159999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.47e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02354

> <SECONDARY_ACCESSION_NUMBERS>
EXPT02739

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
4-{[1-Methyl-5-(2-Methyl-Benzoimidazol-1-Ylmethyl)-1h-Benzoimidazol-2-Ylmethyl]-Amino}-Benzamidine

$$$$