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CHEMDIV-ZINC04992524

 MMsINC code: MMs00977578
Type: Neutral
Formula: C18H12ClN3O3
SMILES:   Clc1cc(NC(=O)Cn2ncc3c2-c2c(OC3=O)cccc2)ccc1
InChI:   InChI=1/C18H12ClN3O3/c19-11-4-3-5-12(8-11)21-16(23)10-22-17-13-6-1-2-7-15(13)25-18(24)14(17)9-20-22/h1-9H,10H2,(H,21,23)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=103.138 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 353.765 g/mol  logS: -5.72113  SlogP: 3.6412  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.113251  Sterimol/B1: 2.83844  Sterimol/B2: 2.88284  Sterimol/B3: 4.94089
  Sterimol/B4: 8.20533  Sterimol/L: 15.994 
 
 Surface and Volume Properties
  Accessible surface: 568.34  Positive charged surface: 280.626  Negative charged surface: 287.714  Volume: 305.375
  Hydrophobic surface: 445.796  Hydrophilic surface: 122.544
 
 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.