3D structure for N-[2-(4-AMINO-5,8-DIFLUORO-1,2-DIHYDROQUINAZOLIN-2-YL)ETHYL]-3-FURAMIDE (DB07318)

24941258
  -OEChem-10051721003D

37 39  0     1  0  0  0  0  0999 V2000
    3.3440   -3.1341    0.0465 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.8292    2.0756    0.7771 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2055    1.6622   -0.0889 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0615    0.1356    0.7091 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6092   -1.1467   -0.7936 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1507    1.3014   -1.0771 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4973   -0.5340    0.1501 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4610    2.8758   -0.0144 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9162   -0.0856   -1.4943 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5865   -0.3400   -1.3867 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0883   -0.2722    0.0483 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8263   -0.8291   -0.2137 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1972    0.5076   -0.0031 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2236    1.5758   -0.3970 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6892   -1.8487    0.2132 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4335    0.8097    0.5829 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9156   -1.5458    0.8032 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2894   -0.2179    0.9811 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4556    0.4705    0.0720 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8694    0.0395    0.2222 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4468   -1.2186   -0.0724 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8925    0.8282    0.6945 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7817   -1.1091    0.2409 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1905   -0.1527   -2.5547 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8284   -1.3251   -1.8078 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1290    0.3950   -1.9959 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3985   -2.1147   -1.0055 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5914   -1.0223    0.6725 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8853    0.7106    0.4877 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7886   -1.4961    0.2945 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5779   -2.3455    1.1208 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2462    0.0203    1.4366 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2692    3.1492    0.5336 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8109    3.6132   -0.2652 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9612   -2.0996   -0.4673 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9532    1.8488    1.0443 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6199   -1.7886    0.1898 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  2 16  1  0  0  0  0
  3 19  2  0  0  0  0
  4 22  1  0  0  0  0
  4 23  1  0  0  0  0
  5  9  1  0  0  0  0
  5 12  1  0  0  0  0
  5 27  1  0  0  0  0
  6  9  1  0  0  0  0
  6 14  2  0  0  0  0
  7 11  1  0  0  0  0
  7 19  1  0  0  0  0
  7 30  1  0  0  0  0
  8 14  1  0  0  0  0
  8 33  1  0  0  0  0
  8 34  1  0  0  0  0
  9 10  1  0  0  0  0
  9 24  1  0  0  0  0
 10 11  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
 12 13  1  0  0  0  0
 12 15  2  0  0  0  0
 13 14  1  0  0  0  0
 13 16  2  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 18  2  0  0  0  0
 17 31  1  0  0  0  0
 18 32  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  2  0  0  0  0
 21 23  2  0  0  0  0
 21 35  1  0  0  0  0
 22 36  1  0  0  0  0
 23 37  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07318

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/BOAUWUUBSXECNL-LLVKDONJSA-N/SDF?record_type=3d

> <SMILES>
[H][C@@]1(CCNC(=O)C2=COC=C2)NC2=C(F)C=CC(F)=C2C(N)=N1

> <INCHI_IDENTIFIER>
InChI=1S/C15H14F2N4O2/c16-9-1-2-10(17)13-12(9)14(18)21-11(20-13)3-5-19-15(22)8-4-6-23-7-8/h1-2,4,6-7,11,20H,3,5H2,(H2,18,21)(H,19,22)/t11-/m1/s1

> <INCHI_KEY>
BOAUWUUBSXECNL-LLVKDONJSA-N

> <FORMULA>
C15H14F2N4O2

> <MOLECULAR_WEIGHT>
320.2941

> <EXACT_MASS>
320.108482122

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
37

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.11045274399067015

> <JCHEM_AVERAGE_POLARIZABILITY>
29.979226836048

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-{2-[(2R)-4-amino-5,8-difluoro-1,2-dihydroquinazolin-2-yl]ethyl}furan-3-carboxamide

> <ALOGPS_LOGP>
1.94

> <JCHEM_LOGP>
1.3165113570000004

> <ALOGPS_LOGS>
-3.29

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.043287797432155

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.1467895817597

> <JCHEM_PKA_STRONGEST_BASIC>
6.097149923701663

> <JCHEM_POLAR_SURFACE_AREA>
92.65

> <JCHEM_REFRACTIVITY>
80.63680000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.64e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

$$$$

Similar Structures

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Nicholas Rego and David Koes
3Dmol.js: molecular visualization with WebGL
Bioinformatics (2015) 31 (8): 1322-1324 doi:10.1093/bioinformatics/btu829

3D structure for N-[2-(4-AMINO-5,8-DIFLUORO-1,2-DIHYDROQUINAZOLIN-2-YL)ETHYL]-3-FURAMIDE (DB07318)

Structure for N-[2-(4-AMINO-5,8-DIFLUORO-1,2-DIHYDROQUINAZOLIN-2-YL)ETHYL]-3-FURAMIDE (DB07318)