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IBS-ZINC05024592

 MMsINC code: MMs01912583
Type: Neutral
Formula: C18H12ClN3O3
SMILES:   Clc1cc(N2C3=NC(=O)NC(=O)C3=Cc3c2cccc3)ccc1OC
InChI:   InChI=1/C18H12ClN3O3/c1-25-15-7-6-11(9-13(15)19)22-14-5-3-2-4-10(14)8-12-16(22)20-18(24)21-17(12)23/h2-9H,1H3,(H,21,23,24)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=63.3835 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 353.765 g/mol  logS: -5.58677  SlogP: 3.532  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0875823  Sterimol/B1: 2.76464  Sterimol/B2: 5.84066  Sterimol/B3: 6.10142
  Sterimol/B4: 6.24575  Sterimol/L: 14.6053 
 
 Surface and Volume Properties
  Accessible surface: 553.753  Positive charged surface: 305.625  Negative charged surface: 248.128  Volume: 302.25
  Hydrophobic surface: 406.998  Hydrophilic surface: 146.755
 
 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.