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PUBCHEM-ZINC00412580

 MMsINC code: MMs02678627
Type: Neutral
Formula: C17H16ClN3O3
SMILES:   Clc1cc2OCOc2cc1Nc1ncc(cc1)C(=O)N1CCCC1
InChI:   InChI=1/C17H16ClN3O3/c18-12-7-14-15(24-10-23-14)8-13(12)20-16-4-3-11(9-19-16)17(22)21-5-1-2-6-21/h3-4,7-9H,1-2,5-6,10H2,(H,19,20)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=109.76 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 345.786 g/mol  logS: -3.34023  SlogP: 3.4433  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.033831  Sterimol/B1: 3.05898  Sterimol/B2: 3.75559  Sterimol/B3: 4.44875
  Sterimol/B4: 5.66148  Sterimol/L: 17.0034 
 
 Surface and Volume Properties
  Accessible surface: 566.746  Positive charged surface: 371.334  Negative charged surface: 195.411  Volume: 303.875
  Hydrophobic surface: 452.881  Hydrophilic surface: 113.865
 
 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.