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CHEMDIV-ZINC06805213

 MMsINC code: MMs01032413
Type: Neutral
Formula: C19H16ClN3O3
SMILES:   Clc1cc(NC(=O)Cn2ncc3c2-c2c(OC3)cccc2)ccc1OC
InChI:   InChI=1/C19H16ClN3O3/c1-25-17-7-6-13(8-15(17)20)22-18(24)10-23-19-12(9-21-23)11-26-16-5-3-2-4-14(16)19/h2-9H,10-11H2,1H3,(H,22,24)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=113.04 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 369.808 g/mol  logS: -5.06399  SlogP: 4.276  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.133584  Sterimol/B1: 2.49775  Sterimol/B2: 3.86829  Sterimol/B3: 5.44162
  Sterimol/B4: 6.61456  Sterimol/L: 15.6109 
 
 Surface and Volume Properties
  Accessible surface: 596.308  Positive charged surface: 374.671  Negative charged surface: 221.637  Volume: 329
  Hydrophobic surface: 507.13  Hydrophilic surface: 89.178
 
 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.