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CHEMBRIDGE-ZINC00183864

 MMsINC code: MMs00593765
Type: Neutral
Formula: C17H14ClN3O2
SMILES:   Clc1ccccc1-c1noc(C)c1C(=O)Nc1ncc(cc1)C
InChI:   InChI=1/C17H14ClN3O2/c1-10-7-8-14(19-9-10)20-17(22)15-11(2)23-21-16(15)12-5-3-4-6-13(12)18/h3-9H,1-2H3,(H,19,20,22)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=74.3048 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 327.771 g/mol  logS: -4.65767  SlogP: 4.25914  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.118278  Sterimol/B1: 3.30197  Sterimol/B2: 4.35803  Sterimol/B3: 5.06341
  Sterimol/B4: 7.40712  Sterimol/L: 14.4598 
 
 Surface and Volume Properties
  Accessible surface: 568.343  Positive charged surface: 295.03  Negative charged surface: 273.313  Volume: 297.625
  Hydrophobic surface: 507.821  Hydrophilic surface: 60.522
 
 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.