Mrv1909 12181922332D          

 13 12  0  0  0  0            999 V2000
   -1.0312   -0.3572    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4437   -1.0717    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0312    0.3572    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4437    1.0716    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6812   -1.7861    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6812   -0.3572    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6812    1.7861    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6812    0.3572    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2062   -0.3572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2062    0.3572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2687   -1.0717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2687    1.0716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2062   -1.0717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  9  2  0  0  0  0
  2 11  2  0  0  0  0
  3  4  1  0  0  0  0
  3 10  2  0  0  0  0
  4 12  2  0  0  0  0
  5 11  1  0  0  0  0
 11  6  1  0  0  0  0
  7 12  1  0  0  0  0
 12  8  1  0  0  0  0
  9 10  1  0  0  0  0
  9 13  1  0  0  0  0
M  END
> <DATABASE_ID>
DB12967

> <DATABASE_NAME>
drugbank

> <SMILES>
C\C(\C=N\N=C(N)N)=N/N=C(N)N

> <INCHI_IDENTIFIER>
InChI=1S/C5H12N8/c1-3(11-13-5(8)9)2-10-12-4(6)7/h2H,1H3,(H4,6,7,12)(H4,8,9,13)/b10-2+,11-3+

> <INCHI_KEY>
MXWHMTNPTTVWDM-NXOFHUPFSA-N

> <FORMULA>
C5H12N8

> <MOLECULAR_WEIGHT>
184.2024

> <EXACT_MASS>
184.118492424

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
25

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
1.0829510098422381

> <JCHEM_AVERAGE_POLARIZABILITY>
18.58017427661637

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N''-[(E)-[(1E)-1-{[(diaminomethylidene)amino]imino}propan-2-ylidene]amino]guanidine

> <ALOGPS_LOGP>
0.93

> <JCHEM_LOGP>
-2.165526600333333

> <ALOGPS_LOGS>
-2.65

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
2

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
17.066628177807388

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.463998949559883

> <JCHEM_PKA_STRONGEST_BASIC>
7.377679809610221

> <JCHEM_POLAR_SURFACE_AREA>
153.51999999999998

> <JCHEM_REFRACTIVITY>
48.8531

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.12e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
doravirine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB12967

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Mitoguazone

> <SYNONYMS>
Me-GAG; Methyl-G; Mitoguazona; Mitoguazone; Mitoguazonum

> <SALTS>
Mitoguazone dihydrochloride

$$$$