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PUBCHEM-ZINC00003646

 MMsINC code: MMs02625655
Type: Neutral
Formula: C16H20ClN3O
SMILES:   Clc1ccc(cc1)C(O)(C(C)(C)C1CC1)Cn1ncnc1
InChI:   InChI=1/C16H20ClN3O/c1-15(2,12-3-4-12)16(21,9-20-11-18-10-19-20)13-5-7-14(17)8-6-13/h5-8,10-12,21H,3-4,9H2,1-2H3/t16-/m0/s1

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Potential Energy
Epot(MMFF94)=173.584 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 305.809 g/mol  logS: -4.03796  SlogP: 3.8334  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.206802  Sterimol/B1: 2.70024  Sterimol/B2: 3.67077  Sterimol/B3: 3.78424
  Sterimol/B4: 7.2878  Sterimol/L: 14.5854 
 
 Surface and Volume Properties
  Accessible surface: 489.526  Positive charged surface: 292.52  Negative charged surface: 197.006  Volume: 289.375
  Hydrophobic surface: 365.621  Hydrophilic surface: 123.905
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.