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PUBCHEM-ZINC00347215

 MMsINC code: MMs02660565
Type: Neutral
Formula: C14H17ClN6O
SMILES:   Clc1cc(-c2nc(nc(n2)N)NN2CCCCC2)c(O)cc1
InChI:   InChI=1/C14H17ClN6O/c15-9-4-5-11(22)10(8-9)12-17-13(16)19-14(18-12)20-21-6-2-1-3-7-21/h4-5,8,22H,1-3,6-7H2,(H3,16,17,18,19,20)

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Potential Energy
Epot(MMFF94)=-6.152 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 320.784 g/mol  logS: -4.57447  SlogP: 2.2926  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0489618  Sterimol/B1: 3.56619  Sterimol/B2: 3.67284  Sterimol/B3: 4.61189
  Sterimol/B4: 6.73118  Sterimol/L: 16.3823 
 
 Surface and Volume Properties
  Accessible surface: 565.61  Positive charged surface: 378.878  Negative charged surface: 181.197  Volume: 287.875
  Hydrophobic surface: 401.665  Hydrophilic surface: 163.945
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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.