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ASINEX-ZINC01327140

 MMsINC code: MMs00235728
Type: Neutral
Formula: C15H18ClN3O
SMILES:   Clc1cc2nc([nH]c2cc1)C1CCN(CC1)C(=O)CC
InChI:   InChI=1/C15H18ClN3O/c1-2-14(20)19-7-5-10(6-8-19)15-17-12-4-3-11(16)9-13(12)18-15/h3-4,9-10H,2,5-8H2,1H3,(H,17,18)

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Potential Energy
Epot(MMFF94)=25.1476 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 291.782 g/mol  logS: -3.10837  SlogP: 3.3323  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0569716  Sterimol/B1: 2.75953  Sterimol/B2: 3.02861  Sterimol/B3: 4.04014
  Sterimol/B4: 5.37117  Sterimol/L: 17.7057 
 
 Surface and Volume Properties
  Accessible surface: 524.376  Positive charged surface: 321.926  Negative charged surface: 202.45  Volume: 274.5
  Hydrophobic surface: 434.791  Hydrophilic surface: 89.585
 
 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.