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PUBCHEM-ZINC02799799

 MMsINC code: MMs02929972
Type: Neutral
Formula: C16H13Cl3N4O2
SMILES:   Clc1cc(Cl)ccc1-c1onc(c1)C(=O)NCCCn1ncc(Cl)c1
InChI:   InChI=1/C16H13Cl3N4O2/c17-10-2-3-12(13(19)6-10)15-7-14(22-25-15)16(24)20-4-1-5-23-9-11(18)8-21-23/h2-3,6-9H,1,4-5H2,(H,20,24)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=63.4033 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 399.665 g/mol  logS: -5.25449  SlogP: 4.5848  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0229452  Sterimol/B1: 2.36108  Sterimol/B2: 2.63895  Sterimol/B3: 4.07655
  Sterimol/B4: 5.46461  Sterimol/L: 22.847 
 
 Surface and Volume Properties
  Accessible surface: 648.861  Positive charged surface: 297.082  Negative charged surface: 351.779  Volume: 328.625
  Hydrophobic surface: 531.479  Hydrophilic surface: 117.382
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.