3D structure for 2-({2-[(3-HYDROXYPHENYL)AMINO]PYRIMIDIN-4-YL}AMINO)BENZAMIDE (DB07268)

16058637
  -OEChem-10051720593D

39 41  0     0  0  0  0  0  0999 V2000
    1.5407   -3.0213    1.3038 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9559    0.2952    0.7897 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8362    1.2944   -0.2785 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8608    1.4830    0.2231 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5304    1.3675   -0.0242 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6745    3.4881   -0.0554 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4181   -0.3455    2.3657 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0506   -0.0570   -0.6303 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0325   -0.8157    0.0064 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6721    2.0071   -0.2034 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2648   -0.6307   -1.6299 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1141    0.1204    0.2188 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2288   -2.1483   -0.3563 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6277    2.1456    0.0387 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4611   -1.9631   -1.9929 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4431   -2.7219   -1.3561 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7175    3.4056   -0.3118 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1904   -0.7873    0.7695 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3019   -0.3913   -0.3361 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8699   -0.2456    1.0546 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4455   -2.1586    0.7653 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4790    4.0885   -0.2310 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5570   -1.7626   -0.3402 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6287   -2.6463    0.2105 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6362    1.7447    0.1549 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5035   -0.0584   -2.1533 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9910   -2.7503    0.1321 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6662    2.0930    0.1368 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8514   -2.4090   -2.7732 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5963   -3.7592   -1.6391 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6522    3.9367   -0.4544 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2842   -0.4510    1.2651 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0359    0.2840   -0.7702 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5105    5.1700   -0.3079 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4782   -2.1423   -0.7723 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8394   -3.7124    0.2011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5360   -0.7901    2.5996 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9631    0.0284    3.1354 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8784   -3.9290    1.2137 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 21  1  0  0  0  0
  1 39  1  0  0  0  0
  2 20  2  0  0  0  0
  3  8  1  0  0  0  0
  3 10  1  0  0  0  0
  3 25  1  0  0  0  0
  4 12  1  0  0  0  0
  4 14  1  0  0  0  0
  4 28  1  0  0  0  0
  5 10  2  0  0  0  0
  5 14  1  0  0  0  0
  6 14  2  0  0  0  0
  6 22  1  0  0  0  0
  7 20  1  0  0  0  0
  7 37  1  0  0  0  0
  7 38  1  0  0  0  0
  8  9  1  0  0  0  0
  8 11  2  0  0  0  0
  9 13  2  0  0  0  0
  9 20  1  0  0  0  0
 10 17  1  0  0  0  0
 11 15  1  0  0  0  0
 11 26  1  0  0  0  0
 12 18  2  0  0  0  0
 12 19  1  0  0  0  0
 13 16  1  0  0  0  0
 13 27  1  0  0  0  0
 15 16  2  0  0  0  0
 15 29  1  0  0  0  0
 16 30  1  0  0  0  0
 17 22  2  0  0  0  0
 17 31  1  0  0  0  0
 18 21  1  0  0  0  0
 18 32  1  0  0  0  0
 19 23  2  0  0  0  0
 19 33  1  0  0  0  0
 21 24  2  0  0  0  0
 22 34  1  0  0  0  0
 23 24  1  0  0  0  0
 23 35  1  0  0  0  0
 24 36  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07268

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
NC(=O)C1=CC=CC=C1NC1=NC(NC2=CC(O)=CC=C2)=NC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C17H15N5O2/c18-16(24)13-6-1-2-7-14(13)21-15-8-9-19-17(22-15)20-11-4-3-5-12(23)10-11/h1-10,23H,(H2,18,24)(H2,19,20,21,22)

> <INCHI_KEY>
QHPKKGUGRGRSGA-UHFFFAOYSA-N

> <FORMULA>
C17H15N5O2

> <MOLECULAR_WEIGHT>
321.3333

> <EXACT_MASS>
321.122574749

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
39

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.02410372582866158

> <JCHEM_AVERAGE_POLARIZABILITY>
33.465402896882296

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-({2-[(3-hydroxyphenyl)amino]pyrimidin-4-yl}amino)benzamide

> <ALOGPS_LOGP>
2.69

> <JCHEM_LOGP>
4.049905531333334

> <ALOGPS_LOGS>
-3.65

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.765170272714737

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.630255219455108

> <JCHEM_PKA_STRONGEST_BASIC>
4.434307843525568

> <JCHEM_POLAR_SURFACE_AREA>
113.16

> <JCHEM_REFRACTIVITY>
91.01350000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.26e-02 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 2-({2-[(3-HYDROXYPHENYL)AMINO]PYRIMIDIN-4-YL}AMINO)BENZAMIDE (DB07268)

Structure for 2-({2-[(3-HYDROXYPHENYL)AMINO]PYRIMIDIN-4-YL}AMINO)BENZAMIDE (DB07268)