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PUBCHEM-ZINC06412812

 MMsINC code: MMs03715770
Type: Neutral
Formula: C11H9Cl2N3O
SMILES:   Clc1cc(Cl)ccc1C(=O)Nc1n[nH]c(c1)C
InChI:   InChI=1/C11H9Cl2N3O/c1-6-4-10(16-15-6)14-11(17)8-3-2-7(12)5-9(8)13/h2-5H,1H3,(H2,14,15,16,17)

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Potential Energy
Epot(MMFF94)=43.4807 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 270.119 g/mol  logS: -3.88414  SlogP: 3.27722  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00469251  Sterimol/B1: 2.10176  Sterimol/B2: 2.51183  Sterimol/B3: 4.03951
  Sterimol/B4: 4.7117  Sterimol/L: 15.7277 
 
 Surface and Volume Properties
  Accessible surface: 458.828  Positive charged surface: 201.691  Negative charged surface: 257.137  Volume: 226.125
  Hydrophobic surface: 349.242  Hydrophilic surface: 109.586
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.