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KEYORGANICS-ZINC04002478

MMsINC code: MMs02115100

Type: Neutral
Formula: C13H13ClN2
SMILES:   Clc1ccc(cc1)-c1[nH]nc2c1CCCC2
InChI:   InChI=1/C13H13ClN2/c14-10-7-5-9(6-8-10)13-11-3-1-2-4-12(11)15-16-13/h5-8H,1-4H2,(H,15,16)

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Potential Energy
Epot(MMFF94)=41.7633 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 232.714 g/mol  logS: -4.0392  SlogP: 3.60884  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0667117  Sterimol/B1: 2.62696  Sterimol/B2: 3.14943  Sterimol/B3: 3.30181
  Sterimol/B4: 5.1362  Sterimol/L: 13.8303 
 
 Surface and Volume Properties
  Accessible surface: 433.428  Positive charged surface: 255.806  Negative charged surface: 177.621  Volume: 221.125
  Hydrophobic surface: 374.405  Hydrophilic surface: 59.023
 
 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.