Mrv1909 01012023392D          

 18 18  0  0  0  0            999 V2000
   -0.3545    0.4234    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3545   -0.4047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3607   -0.8167    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0759   -0.4047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0759    0.4234    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3607    0.8353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3607    1.6594    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7932   -0.8260    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0718   -0.8303    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0702    2.0674    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7920   -1.6543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5073   -0.4151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5046    0.4120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5009   -2.0674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7985   -0.4235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0582   -1.6585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3437   -2.0674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5073   -0.8447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  9  1  0  0  0  0
  2  3  1  0  0  0  0
  7 10  1  0  0  0  0
  3  4  1  0  0  0  0
  8 11  1  0  0  0  0
  4  5  2  0  0  0  0
  8 12  1  0  0  0  0
  5  6  1  0  0  0  0
 12 13  1  0  0  0  0
 11 14  1  0  0  0  0
  6  7  2  0  0  0  0
  9 15  1  0  0  0  0
  1  2  2  0  0  0  0
  9 16  1  0  0  0  0
  4  8  1  0  0  0  0
 16 17  1  0  0  0  0
  1  6  1  0  0  0  0
 15 18  1  0  0  0  0
M  END
> <DATABASE_ID>
DB13272

> <DATABASE_NAME>
drugbank

> <SMILES>
CCN(CC)C1=NC(=NN)N=C(N1)N(CC)CC

> <INCHI_IDENTIFIER>
InChI=1S/C11H23N7/c1-5-17(6-2)10-13-9(16-12)14-11(15-10)18(7-3)8-4/h5-8,12H2,1-4H3,(H,13,14,15,16)

> <INCHI_KEY>
IRQOBYXMACIFKD-UHFFFAOYSA-N

> <FORMULA>
C11H23N7

> <MOLECULAR_WEIGHT>
253.354

> <EXACT_MASS>
253.201493769

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
41

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
1.999999949438631

> <JCHEM_AVERAGE_POLARIZABILITY>
28.803550082111517

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N2,N2,N4,N4-tetraethyl-6-hydrazinylidene-3,6-dihydro-1,3,5-triazine-2,4-diamine

> <ALOGPS_LOGP>
1.32

> <JCHEM_LOGP>
0.6669265989999997

> <ALOGPS_LOGS>
-2.68

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
2

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA>
18.803057681741027

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.004107808916787

> <JCHEM_PKA_STRONGEST_BASIC>
10.48558477597529

> <JCHEM_POLAR_SURFACE_AREA>
81.61

> <JCHEM_REFRACTIVITY>
74.7604

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.27e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
meladrazine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB13272

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Meladrazine

> <SYNONYMS>
Meladrazina; Meladrazine; Méladrazine; Meladrazinum

> <INTERNATIONAL_BRANDS>
Lisidonil

$$$$