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PUBCHEM-ZINC06373341

 MMsINC code: MMs03690891
Type: Neutral
Formula: C14H19Cl2N3O
SMILES:   ClC(Cl)=CC1C(C)(C)C1C(=O)NCCCn1ccnc1
InChI:   InChI=1/C14H19Cl2N3O/c1-14(2)10(8-11(15)16)12(14)13(20)18-4-3-6-19-7-5-17-9-19/h5,7-10,12H,3-4,6H2,1-2H3,(H,18,20)/t10-,12-/m1/s1

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Potential Energy
Epot(MMFF94)=41.1435 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 316.232 g/mol  logS: -3.30935  SlogP: 3.3559  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0699166  Sterimol/B1: 1.98153  Sterimol/B2: 3.61402  Sterimol/B3: 5.08336
  Sterimol/B4: 6.94034  Sterimol/L: 16.2579 
 
 Surface and Volume Properties
  Accessible surface: 575.519  Positive charged surface: 346.337  Negative charged surface: 229.182  Volume: 295.125
  Hydrophobic surface: 500.063  Hydrophilic surface: 75.456
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.