3D structure for 1-[4-(2-oxo-2-phenylethyl)phenyl]guanidine (DB07122)

16758228
  -OEChem-11201922353D

34 35  0     0  0  0  0  0  0999 V2000
   -1.1723    1.3148   -0.0512 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6372   -0.5106    0.0125 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5129    0.8809    0.0278 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4682    1.8941    0.0155 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0303   -1.0927   -0.0279 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4709   -0.9382   -0.0173 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8035    0.2378   -0.0310 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2574    0.2316   -0.0086 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1733   -0.8651   -1.2203 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1560   -0.8687    1.1957 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5606   -0.7227   -1.2103 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5437   -0.7263    1.2057 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2459   -0.6534    0.0026 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9494   -0.9793    0.0158 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9602    1.4365   -0.0109 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3442   -0.9853    0.0375 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3550    1.4304    0.0111 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0468    0.2194    0.0353 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1504    0.6967    0.0180 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3186   -1.6676   -0.9165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3257   -1.6697    0.8569 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6504   -0.9159   -2.1716 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6199   -0.9222    2.1395 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0989   -0.6665   -2.1529 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0686   -0.6729    2.1559 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4464   -1.9409    0.0169 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4449    2.3932   -0.0295 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8836   -1.9279    0.0559 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9026    2.3685    0.0093 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1328    0.2148    0.0523 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1482    0.0903    0.0313 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9225    1.8085    0.0332 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4553    1.9380    0.0083 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9646    2.7787    0.0195 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  2  0  0  0  0
  2 13  1  0  0  0  0
  2 19  2  0  0  0  0
  3 19  1  0  0  0  0
  3 31  1  0  0  0  0
  3 32  1  0  0  0  0
  4 19  1  0  0  0  0
  4 33  1  0  0  0  0
  4 34  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 20  1  0  0  0  0
  5 21  1  0  0  0  0
  6  9  2  0  0  0  0
  6 10  1  0  0  0  0
  7  8  1  0  0  0  0
  8 14  2  0  0  0  0
  8 15  1  0  0  0  0
  9 11  1  0  0  0  0
  9 22  1  0  0  0  0
 10 12  2  0  0  0  0
 10 23  1  0  0  0  0
 11 13  2  0  0  0  0
 11 24  1  0  0  0  0
 12 13  1  0  0  0  0
 12 25  1  0  0  0  0
 14 16  1  0  0  0  0
 14 26  1  0  0  0  0
 15 17  2  0  0  0  0
 15 27  1  0  0  0  0
 16 18  2  0  0  0  0
 16 28  1  0  0  0  0
 17 18  1  0  0  0  0
 17 29  1  0  0  0  0
 18 30  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07122

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
NC(N)=NC1=CC=C(CC(=O)C2=CC=CC=C2)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C15H15N3O/c16-15(17)18-13-8-6-11(7-9-13)10-14(19)12-4-2-1-3-5-12/h1-9H,10H2,(H4,16,17,18)

> <INCHI_KEY>
MERNPSIIBFTCAI-UHFFFAOYSA-N

> <FORMULA>
C15H15N3O

> <MOLECULAR_WEIGHT>
253.2991

> <EXACT_MASS>
253.121512117

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
34

> <JCHEM_AVERAGE_POLARIZABILITY>
27.289953687185847

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N''-[4-(2-oxo-2-phenylethyl)phenyl]guanidine

> <ALOGPS_LOGP>
1.58

> <JCHEM_LOGP>
1.9709120446666666

> <ALOGPS_LOGS>
-3.86

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.541394535244992

> <JCHEM_PKA_STRONGEST_BASIC>
10.893029388004596

> <JCHEM_POLAR_SURFACE_AREA>
81.47

> <JCHEM_REFRACTIVITY>
77.25710000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.46e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-{[2-amino-2-({2-carboxy-1-[(1-carboxy-2-sulfanylethyl)carbamoyl]ethyl}carbamoyl)ethyl]carbamoyl}-2-[(4-{[(4-oxo-1H-pteridin-6-yl)methyl]amino}phenyl)formamido]butanoic acid

> <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 1-[4-(2-oxo-2-phenylethyl)phenyl]guanidine (DB07122)

Structure for 1-[4-(2-oxo-2-phenylethyl)phenyl]guanidine (DB07122)