Mrv1909 02092020262D          

 19 21  0  0  0  0            999 V2000
    0.7145    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 16  3  1  0  0  0  0
 16  1  1  0  0  0  0
  4 10  1  0  0  0  0
 10  2  2  0  0  0  0
 15  1  2  0  0  0  0
  2  1  1  0  0  0  0
  2 11  1  0  0  0  0
 15  9  1  0  0  0  0
 11 14  1  0  0  0  0
 14  9  1  0  0  0  0
  5  3  2  0  0  0  0
  3  4  1  0  0  0  0
  6  4  2  0  0  0  0
  5  8  1  0  0  0  0
  8  7  2  0  0  0  0
  7  6  1  0  0  0  0
  9 13  2  0  0  0  0
 11 12  2  0  0  0  0
  8 18  1  0  0  0  0
  7 19  1  0  0  0  0
 16 17  1  0  0  0  0
M  END
> <DATABASE_ID>
DB04726

> <DATABASE_NAME>
drugbank

> <SMILES>
CN1C2=CC(C)=C(C)C=C2N=C2C(=O)NC(=O)N=C12

> <INCHI_IDENTIFIER>
InChI=1S/C13H12N4O2/c1-6-4-8-9(5-7(6)2)17(3)11-10(14-8)12(18)16-13(19)15-11/h4-5H,1-3H3,(H,16,18,19)

> <INCHI_KEY>
KPDQZGKJTJRBGU-UHFFFAOYSA-N

> <FORMULA>
C13H12N4O2

> <MOLECULAR_WEIGHT>
256.26

> <EXACT_MASS>
256.096025648

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
31

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9146145613555069

> <JCHEM_AVERAGE_POLARIZABILITY>
26.32342280237623

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
7,8,10-trimethyl-2H,3H,4H,10H-benzo[g]pteridine-2,4-dione

> <ALOGPS_LOGP>
0.52

> <JCHEM_LOGP>
1.664566578

> <ALOGPS_LOGS>
-3.07

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.9701536339512105

> <JCHEM_PKA_STRONGEST_BASIC>
-0.0778839648237085

> <JCHEM_POLAR_SURFACE_AREA>
74.13

> <JCHEM_REFRACTIVITY>
72.08860000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.18e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
mozenavir

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04726

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Lumiflavin

> <SYNONYMS>
7,8,10-Trimethylbenzo(g)pteridine-2,4(3H,10H)-dione; 7,8,10-Trimethylisoalloxazine; Lumiflavin; Lumiflavine

$$$$