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PUBCHEM-ZINC05842262

 MMsINC code: MMs03411425
Type: Neutral
Formula: C15H18ClN3O
SMILES:   Clc1ccc(cc1)C1(O)CCCCCC1n1ncnc1
InChI:   InChI=1/C15H18ClN3O/c16-13-7-5-12(6-8-13)15(20)9-3-1-2-4-14(15)19-11-17-10-18-19/h5-8,10-11,14,20H,1-4,9H2/t14-,15+/m1/s1

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Potential Energy
Epot(MMFF94)=98.7465 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 291.782 g/mol  logS: -3.64818  SlogP: 3.7315  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.211514  Sterimol/B1: 2.59429  Sterimol/B2: 3.74882  Sterimol/B3: 4.51837
  Sterimol/B4: 5.3096  Sterimol/L: 13.4589 
 
 Surface and Volume Properties
  Accessible surface: 467.038  Positive charged surface: 290.144  Negative charged surface: 176.894  Volume: 271.625
  Hydrophobic surface: 391.021  Hydrophilic surface: 76.017
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.