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PUBCHEM-ZINC05783679

 MMsINC code: MMs03384416
Type: Neutral
Formula: C6H9ClN8O
SMILES:   Clc1nc(C(=O)NN=C(N)N)c(nc1N)N
InChI:   InChI=1/C6H9ClN8O/c7-2-4(9)13-3(8)1(12-2)5(16)14-15-6(10)11/h(H,14,16)(H4,8,9,13)(H4,10,11,15)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=57.4065 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 244.646 g/mol  logS: -0.70994  SlogP: -1.7874  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.000504252  Sterimol/B1: 2.11594  Sterimol/B2: 2.16044  Sterimol/B3: 4.17721
  Sterimol/B4: 5.575  Sterimol/L: 13.9748 
 
 Surface and Volume Properties
  Accessible surface: 429.039  Positive charged surface: 266  Negative charged surface: 163.04  Volume: 191
  Hydrophobic surface: 66.4843  Hydrophilic surface: 362.5547
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 4  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.