3D structure for 6-PHENYL[5H]PYRROLO[2,3-B]PYRAZINE (DB07364)

ALH
  Mrv0541 02241213232D

20 22  0  0  0  0            999 V2000
   -3.1212    0.8729    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2962    0.8729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8837    1.5874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0587    1.5874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6462    0.8729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0587    0.1585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8837    0.1585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1788    0.8729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6638    1.5404    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4484    1.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1629    1.6979    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4484    0.4604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1629    0.0479    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8773    0.4604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8773    1.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6638    0.2055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4088   -0.5791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9609   -1.1922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7059   -1.9768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2580   -2.5899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  7  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  5  8  1  0  0  0  0
  6  7  2  0  0  0  0
  8  9  1  0  0  0  0
  8 16  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 11 15  1  0  0  0  0
 12 13  2  0  0  0  0
 12 16  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07364

> <DATABASE_NAME>
drugbank

> <SMILES>
CCCCC1=C(NC2=NC=CN=C12)C1=CC=C(O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C16H17N3O/c1-2-3-4-13-14(11-5-7-12(20)8-6-11)19-16-15(13)17-9-10-18-16/h5-10,20H,2-4H2,1H3,(H,18,19)

> <INCHI_KEY>
PRIGRJPRGZCFAS-UHFFFAOYSA-N

> <FORMULA>
C16H17N3O

> <MOLECULAR_WEIGHT>
267.3257

> <EXACT_MASS>
267.137162181

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
37

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.0008965241315520381

> <JCHEM_AVERAGE_POLARIZABILITY>
30.028726753384888

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-{7-butyl-5H-pyrrolo[2,3-b]pyrazin-6-yl}phenol

> <ALOGPS_LOGP>
3.35

> <JCHEM_LOGP>
3.5007638840000013

> <ALOGPS_LOGS>
-3.87

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.107273601006387

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.033804561101384

> <JCHEM_PKA_STRONGEST_BASIC>
1.4641164167572458

> <JCHEM_POLAR_SURFACE_AREA>
61.8

> <JCHEM_REFRACTIVITY>
78.2501

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.61e-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 6-PHENYL[5H]PYRROLO[2,3-B]PYRAZINE (DB07364)

Structure for 6-PHENYL[5H]PYRROLO[2,3-B]PYRAZINE (DB07364)