555
  Mrv0541 02231214462D          

 16 17  0  0  0  0            999 V2000
    4.9509    0.9529    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.9509    2.6029    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.2365   -0.2846    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -1.1096    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930    0.1279    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365   -1.1096    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -2.3472    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    0.9529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    0.1279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    1.3654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075    1.3654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -0.2846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    2.1904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075    2.1904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    2.6029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -1.5222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  2 13  1  0  0  0  0
  3  6  2  0  0  0  0
  3  9  1  0  0  0  0
  4 12  1  0  0  0  0
  4 16  2  0  0  0  0
  5 12  1  0  0  0  0
  6 16  1  0  0  0  0
  7 16  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  8 11  1  0  0  0  0
  9 12  2  0  0  0  0
 10 13  1  0  0  0  0
 11 14  2  0  0  0  0
 13 15  2  0  0  0  0
 14 15  1  0  0  0  0
M  END
> <DRUGBANK_ID>
DB00555

> <DRUG_GROUPS>
approved; investigational

> <GENERIC_NAME>
Lamotrigine

> <SYNONYMS>
GW 273293; Lamotrigina [Spanish]; Lamotriginum [Latin]

> <BRANDS>
Lamictal; Lamictal CD; Lamictal XR; Lamictin

> <CHEMICAL_FORMULA>
C9H7Cl2N5

> <MOLECULAR_WEIGHT>
256.091

> <EXACT_MASS>
255.007850663

> <IUPAC_NAME>
6-(2,3-dichlorophenyl)-1,2,4-triazine-3,5-diamine

> <INCHI_IDENTIFIER>
InChI=1S/C9H7Cl2N5/c10-5-3-1-2-4(6(5)11)7-8(12)14-9(13)16-15-7/h1-3H,(H4,12,13,14,16)

> <INCHI_KEY>
InChIKey=PYZRQGJRPPTADH-UHFFFAOYSA-N

> <SMILES>
NC1=NC(N)=C(N=N1)C1=C(Cl)C(Cl)=CC=C1

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_ACIDIC_PKA>
19.22

> <ALOGPS_LOGP>
1.87

> <JCHEM_LOGP>
1.93

> <ALOGPS_LOGS>
-2.7

> <JCHEM_POLARIZABILITY>
23.1

> <JCHEM_POLAR_SURFACE_AREA>
90.71

> <JCHEM_REFRACTIVITY>
66.62

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <ALOGPS_SOLUBILITY>
4.88e-01 g/l

$$$$