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ASINEX-ZINC04154666

 MMsINC code: MMs00311315
Type: Neutral
Formula: C17H18Cl3N3O2
SMILES:   ClC(Cl)(Cl)C(Oc1nc(nc(c1)C)C(C)C)NC(=O)c1ccccc1
InChI:   InChI=1/C17H18Cl3N3O2/c1-10(2)14-21-11(3)9-13(22-14)25-16(17(18,19)20)23-15(24)12-7-5-4-6-8-12/h4-10,16H,1-3H3,(H,23,24)/t16-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=65.3599 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 402.709 g/mol  logS: -5.58756  SlogP: 4.83342  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.322535  Sterimol/B1: 2.26559  Sterimol/B2: 4.64557  Sterimol/B3: 7.1505
  Sterimol/B4: 7.24754  Sterimol/L: 14.084 
 
 Surface and Volume Properties
  Accessible surface: 610.849  Positive charged surface: 284.415  Negative charged surface: 326.434  Volume: 346.375
  Hydrophobic surface: 392.909  Hydrophilic surface: 217.94
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.