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PUBCHEM-ZINC05760043

 MMsINC code: MMs03373583
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+/m0/s1

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Potential Energy
Epot(MMFF94)=64.0661 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: 0.110392  Sterimol/B1: 2.25524  Sterimol/B2: 4.36725  Sterimol/B3: 4.68522
  Sterimol/B4: 5.02235  Sterimol/L: 15.9772 
 
 Surface and Volume Properties
  Accessible surface: 528.765  Positive charged surface: 309.443  Negative charged surface: 219.322  Volume: 287.375
  Hydrophobic surface: 388.759  Hydrophilic surface: 140.006
 
 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.