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ASINEX-ZINC04772893

 MMsINC code: MMs00370289
Type: Neutral
Formula: C17H17ClN4O5
SMILES:   ClC=1N=C2N(C=CC=C2)C(=O)C=1C1NC(=O)NC(C)=C1C(OCCOC)=O
InChI:   InChI=1/C17H17ClN4O5/c1-9-11(16(24)27-8-7-26-2)13(21-17(25)19-9)12-14(18)20-10-5-3-4-6-22(10)15(12)23/h3-6,13H,7-8H2,1-2H3,(H2,19,21,25)/t13-/m0/s1

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Potential Energy
Epot(MMFF94)=39.3849 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 392.799 g/mol  logS: -3.91923  SlogP: 1.0149  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.24856  Sterimol/B1: 2.32156  Sterimol/B2: 3.3442  Sterimol/B3: 6.00691
  Sterimol/B4: 8.56866  Sterimol/L: 12.6714 
 
 Surface and Volume Properties
  Accessible surface: 574.325  Positive charged surface: 365.769  Negative charged surface: 208.557  Volume: 331.125
  Hydrophobic surface: 419.575  Hydrophilic surface: 154.75
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.