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PUBCHEM-ZINC02013034

 MMsINC code: MMs02850312
Type: Neutral
Formula: C13H25N5
SMILES:   n1c(nc(nc1NCCC)NCCC)CC(C)C
InChI:   InChI=1/C13H25N5/c1-5-7-14-12-16-11(9-10(3)4)17-13(18-12)15-8-6-2/h10H,5-9H2,1-4H3,(H2,14,15,16,17,18)

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Potential Energy
Epot(MMFF94)=-51.2872 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 251.378 g/mol  logS: -3.52906  SlogP: 2.71387  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0547248  Sterimol/B1: 2.47898  Sterimol/B2: 3.16238  Sterimol/B3: 3.40027
  Sterimol/B4: 10.1051  Sterimol/L: 14.0757 
 
 Surface and Volume Properties
  Accessible surface: 560.757  Positive charged surface: 440.931  Negative charged surface: 119.825  Volume: 273.75
  Hydrophobic surface: 386.956  Hydrophilic surface: 173.801
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.