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PUBCHEM-ZINC01636765

 MMsINC code: MMs02817200
Type: Neutral
Formula: C14H11ClN2O2
SMILES:   ClCCn1c2c(nc1C)C(=O)c1c(cccc1)C2=O
InChI:   InChI=1/C14H11ClN2O2/c1-8-16-11-12(17(8)7-6-15)14(19)10-5-3-2-4-9(10)13(11)18/h2-5H,6-7H2,1H3

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Potential Energy
Epot(MMFF94)=54.1793 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 274.707 g/mol  logS: -3.44664  SlogP: 2.47212  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0340878  Sterimol/B1: 2.41861  Sterimol/B2: 3.04084  Sterimol/B3: 3.07679
  Sterimol/B4: 7.00382  Sterimol/L: 13.2416 
 
 Surface and Volume Properties
  Accessible surface: 466.604  Positive charged surface: 229.837  Negative charged surface: 236.768  Volume: 241.75
  Hydrophobic surface: 305.885  Hydrophilic surface: 160.719
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.