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PUBCHEM-ZINC00967739

 MMsINC code: MMs02746057
Type: Neutral
Formula: C15H19Cl2N3O
SMILES:   Clc1cc(Cl)ccc1CC(n1ncnc1)C(O)C(C)(C)C
InChI:   InChI=1/C15H19Cl2N3O/c1-15(2,3)14(21)13(20-9-18-8-19-20)6-10-4-5-11(16)7-12(10)17/h4-5,7-9,13-14,21H,6H2,1-3H3/t13-,14-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=103.367 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 328.243 g/mol  logS: -3.90532  SlogP: 3.87117  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.213181  Sterimol/B1: 3.89405  Sterimol/B2: 4.09793  Sterimol/B3: 4.09865
  Sterimol/B4: 5.40336  Sterimol/L: 14.0697 
 
 Surface and Volume Properties
  Accessible surface: 506.75  Positive charged surface: 271.37  Negative charged surface: 235.379  Volume: 297.125
  Hydrophobic surface: 396.112  Hydrophilic surface: 110.638
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.