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CHEMDIV-ZINC06805336

 MMsINC code: MMs01032559
Type: Neutral
Formula: C18H14ClN3O2
SMILES:   Clc1ccccc1NC(=O)Cn1ncc2c1-c1c(OC2)cccc1
InChI:   InChI=1/C18H14ClN3O2/c19-14-6-2-3-7-15(14)21-17(23)10-22-18-12(9-20-22)11-24-16-8-4-1-5-13(16)18/h1-9H,10-11H2,(H,21,23)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=104.158 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 339.782 g/mol  logS: -5.01361  SlogP: 4.2674  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.119308  Sterimol/B1: 2.91357  Sterimol/B2: 3.43672  Sterimol/B3: 5.00111
  Sterimol/B4: 8.17865  Sterimol/L: 14.79 
 
 Surface and Volume Properties
  Accessible surface: 555.929  Positive charged surface: 313.238  Negative charged surface: 242.691  Volume: 303.125
  Hydrophobic surface: 480.595  Hydrophilic surface: 75.334
 
 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.