3D structure for 1H-Imidazol-2-amine, 1-((6-chloro-3-pyridinyl)methyl)-4,5-dihydro-N-nitroso-

183033
  -OEChem-10261720133D

26 27  0     0  0  0  0  0  0999 V2000
    4.8789   -0.7672    1.1571 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.9809   -3.0299   -0.1100 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2091    1.0387   -0.5462 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8501    0.8574    1.0225 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2297   -1.0671   -0.2274 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2071    0.8646    0.0338 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0797   -1.8914    0.3590 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1813    2.3477    0.0542 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2201    0.6469   -1.5180 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3900    2.2748    0.9914 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1302    0.2544    0.1017 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0559    0.2374   -0.8360 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2592   -1.0779   -0.4627 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0383    1.1666   -0.5749 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4492   -1.4273    0.1661 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3825   -0.4279    0.3893 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2916    3.1484   -0.6837 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2652    2.5117    0.6301 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0176    1.4849   -2.1981 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5826   -0.1555   -2.1711 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1268    2.6057    2.0012 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2071    2.9065    0.6259 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5186   -1.8462   -0.6581 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6629   -1.4619   -0.9691 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9276    2.2104   -0.8499 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6292   -2.4546    0.4646 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  2  7  2  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  3 11  1  0  0  0  0
  4 10  1  0  0  0  0
  4 11  2  0  0  0  0
  5  7  1  0  0  0  0
  5 11  1  0  0  0  0
  5 24  1  0  0  0  0
  6 14  1  0  0  0  0
  6 16  2  0  0  0  0
  8 10  1  0  0  0  0
  8 17  1  0  0  0  0
  8 18  1  0  0  0  0
  9 12  1  0  0  0  0
  9 19  1  0  0  0  0
  9 20  1  0  0  0  0
 10 21  1  0  0  0  0
 10 22  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 13 15  2  0  0  0  0
 13 23  1  0  0  0  0
 14 25  1  0  0  0  0
 15 16  1  0  0  0  0
 15 26  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET01823

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
ClC1=CC=C(CN2CCN=C2NN=O)C=N1

> <INCHI_IDENTIFIER>
InChI=1S/C9H10ClN5O/c10-8-2-1-7(5-12-8)6-15-4-3-11-9(15)13-14-16/h1-2,5H,3-4,6H2,(H,11,13,16)

> <INCHI_KEY>
BGJQJWBDOOIKPP-UHFFFAOYSA-N

> <FORMULA>
C9H10ClN5O

> <MOLECULAR_WEIGHT>
239.66

> <EXACT_MASS>
239.0573877

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
26

> <JCHEM_AVERAGE_POLARIZABILITY>
22.622469565483687

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-chloro-5-{[2-(nitrosoamino)-4,5-dihydro-1H-imidazol-1-yl]methyl}pyridine

> <ALOGPS_LOGP>
1.40

> <JCHEM_LOGP>
1.2389117736666666

> <ALOGPS_LOGS>
-2.87

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.890760571586235

> <JCHEM_PKA_STRONGEST_BASIC>
7.176681269949773

> <JCHEM_POLAR_SURFACE_AREA>
69.94999999999999

> <JCHEM_REFRACTIVITY>
61.9977

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.25e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-chloro-5-{[2-(nitrosoamino)-4,5-dihydroimidazol-1-yl]methyl}pyridine

> <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 1H-Imidazol-2-amine, 1-((6-chloro-3-pyridinyl)methyl)-4,5-dihydro-N-nitroso-

Structure for 1H-Imidazol-2-amine, 1-((6-chloro-3-pyridinyl)methyl)-4,5-dihydro-N-nitroso-