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CHEMDIV-ZINC05055155

 MMsINC code: MMs00984178
Type: Neutral
Formula: C18H14ClN3O2
SMILES:   Clc1cc(NC(=O)Cn2ncc3c2-c2c(OC3)cccc2)ccc1
InChI:   InChI=1/C18H14ClN3O2/c19-13-4-3-5-14(8-13)21-17(23)10-22-18-12(9-20-22)11-24-16-7-2-1-6-15(16)18/h1-9H,10-11H2,(H,21,23)

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Potential Energy
Epot(MMFF94)=96.7098 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: 0.11261  Sterimol/B1: 2.9029  Sterimol/B2: 2.96223  Sterimol/B3: 4.94817
  Sterimol/B4: 8.20835  Sterimol/L: 15.9764 
 
 Surface and Volume Properties
  Accessible surface: 561.5  Positive charged surface: 313.936  Negative charged surface: 247.565  Volume: 303.875
  Hydrophobic surface: 478.813  Hydrophilic surface: 82.687
 
 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.