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PUBCHEM-ZINC05759817

 MMsINC code: MMs03373455
Type: Neutral
Formula: C15H20ClN3O
SMILES:   Clc1ccc(cc1)CC(n1ncnc1)C(O)CC(C)C
InChI:   InChI=1/C15H20ClN3O/c1-11(2)7-15(20)14(19-10-17-9-18-19)8-12-3-5-13(16)6-4-12/h3-6,9-11,14-15,20H,7-8H2,1-2H3/t14-,15+/m1/s1

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Potential Energy
Epot(MMFF94)=63.7726 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 293.798 g/mol  logS: -3.79793  SlogP: 3.21777  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.11048  Sterimol/B1: 2.3335  Sterimol/B2: 3.84784  Sterimol/B3: 4.58509
  Sterimol/B4: 5.54774  Sterimol/L: 15.976 
 
 Surface and Volume Properties
  Accessible surface: 526.935  Positive charged surface: 306.474  Negative charged surface: 220.46  Volume: 287.75
  Hydrophobic surface: 388.182  Hydrophilic surface: 138.753
 
 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.