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IBS-ZINC05452521

 MMsINC code: MMs01949296
Type: Neutral
Formula: C15H16ClN3O
SMILES:   Clc1ccc(cc1)-c1[nH]nc2c1CN(CC2)C(=O)CC
InChI:   InChI=1/C15H16ClN3O/c1-2-14(20)19-8-7-13-12(9-19)15(18-17-13)10-3-5-11(16)6-4-10/h3-6H,2,7-9H2,1H3,(H,17,18)

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Potential Energy
Epot(MMFF94)=47.0133 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 289.766 g/mol  logS: -3.53645  SlogP: 3.29117  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0504092  Sterimol/B1: 2.57335  Sterimol/B2: 2.92489  Sterimol/B3: 3.70759
  Sterimol/B4: 6.94359  Sterimol/L: 15.4093 
 
 Surface and Volume Properties
  Accessible surface: 509.401  Positive charged surface: 299.554  Negative charged surface: 209.847  Volume: 270.125
  Hydrophobic surface: 393.785  Hydrophilic surface: 115.616
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.