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PUBCHEM-ZINC03106367

 MMsINC code: MMs02994814
Type: Neutral
Formula: C14H18ClN5O
SMILES:   Clc1cc(-c2nc(nc(n2)N)NCCCCC)c(O)cc1
InChI:   InChI=1/C14H18ClN5O/c1-2-3-4-7-17-14-19-12(18-13(16)20-14)10-8-9(15)5-6-11(10)21/h5-6,8,21H,2-4,7H2,1H3,(H3,16,17,18,19,20)

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Potential Energy
Epot(MMFF94)=-34.8617 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 307.785 g/mol  logS: -5.78844  SlogP: 3.0819  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.010609  Sterimol/B1: 2.38768  Sterimol/B2: 2.41966  Sterimol/B3: 5.90065
  Sterimol/B4: 5.94527  Sterimol/L: 18.1881 
 
 Surface and Volume Properties
  Accessible surface: 578.9  Positive charged surface: 382.8  Negative charged surface: 190.13  Volume: 287.625
  Hydrophobic surface: 382.181  Hydrophilic surface: 196.719
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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.