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PUBCHEM-ZINC02037850

 MMsINC code: MMs02862220
Type: Neutral
Formula: C9H15ClN4O
SMILES:   Clc1nc(nc(OC(C)C)n1)NC(C)C
InChI:   InChI=1/C9H15ClN4O/c1-5(2)11-8-12-7(10)13-9(14-8)15-6(3)4/h5-6H,1-4H3,(H,11,12,13,14)

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Potential Energy
Epot(MMFF94)=-41.2019 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 230.699 g/mol  logS: -4.14539  SlogP: 2.1325  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0769281  Sterimol/B1: 2.3662  Sterimol/B2: 3.73981  Sterimol/B3: 4.48446
  Sterimol/B4: 5.17879  Sterimol/L: 14.0739 
 
 Surface and Volume Properties
  Accessible surface: 469.621  Positive charged surface: 285.335  Negative charged surface: 184.286  Volume: 217.375
  Hydrophobic surface: 306.352  Hydrophilic surface: 163.269
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.