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PUBCHEM-ZINC06448926

 MMsINC code: MMs03738970
Type: Neutral
Formula: C11H13ClN2
SMILES:   ClCCCCc1[nH]c2c(n1)cccc2
InChI:   InChI=1/C11H13ClN2/c12-8-4-3-7-11-13-9-5-1-2-6-10(9)14-11/h1-2,5-6H,3-4,7-8H2,(H,13,14)

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Potential Energy
Epot(MMFF94)=19.3893 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 208.692 g/mol  logS: -2.84025  SlogP: 3.12437  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0420106  Sterimol/B1: 2.77617  Sterimol/B2: 3.49722  Sterimol/B3: 3.7054
  Sterimol/B4: 4.20135  Sterimol/L: 15.371 
 
 Surface and Volume Properties
  Accessible surface: 441.961  Positive charged surface: 262.935  Negative charged surface: 179.027  Volume: 204.375
  Hydrophobic surface: 326.312  Hydrophilic surface: 115.649
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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.