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PUBCHEM-ZINC03082852

 MMsINC code: MMs02991338
Type: Neutral
Formula: C6H8ClN5O
SMILES:   ClCC(=O)Nc1c(ncnc1N)N
InChI:   InChI=1/C6H8ClN5O/c7-1-3(13)12-4-5(8)10-2-11-6(4)9/h2H,1H2,(H,12,13)(H4,8,9,10,11)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=50.4828 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 201.617 g/mol  logS: -1.31939  SlogP: -0.1817  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0668578  Sterimol/B1: 2.86873  Sterimol/B2: 3.02479  Sterimol/B3: 3.95404
  Sterimol/B4: 4.93357  Sterimol/L: 11.9405 
 
 Surface and Volume Properties
  Accessible surface: 367.956  Positive charged surface: 232.231  Negative charged surface: 135.725  Volume: 163.875
  Hydrophobic surface: 73.7772  Hydrophilic surface: 294.1788
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.