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ASINEX-ZINC00617695

 MMsINC code: MMs00141428
Type: Neutral
Formula: C12H13ClN4O3
SMILES:   Clc1cc(Nc2nc(OC)nc(OC)n2)ccc1OC
InChI:   InChI=1/C12H13ClN4O3/c1-18-9-5-4-7(6-8(9)13)14-10-15-11(19-2)17-12(16-10)20-3/h4-6H,1-3H3,(H,14,15,16,17)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=8.65655 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 296.714 g/mol  logS: -4.76117  SlogP: 2.2944  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0302922  Sterimol/B1: 2.53913  Sterimol/B2: 4.14102  Sterimol/B3: 4.62502
  Sterimol/B4: 4.7356  Sterimol/L: 16.3813 
 
 Surface and Volume Properties
  Accessible surface: 521.152  Positive charged surface: 367.752  Negative charged surface: 153.399  Volume: 255.625
  Hydrophobic surface: 408.956  Hydrophilic surface: 112.196
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.