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PUBCHEM-ZINC02013042

 MMsINC code: MMs02850319
Type: Neutral
Formula: C10H19N5
SMILES:   n1c(nc(nc1NCC)NCC)C(C)C
InChI:   InChI=1/C10H19N5/c1-5-11-9-13-8(7(3)4)14-10(15-9)12-6-2/h7H,5-6H2,1-4H3,(H2,11,12,13,14,15)

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Potential Energy
Epot(MMFF94)=-53.7899 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 209.297 g/mol  logS: -2.29685  SlogP: 1.8586  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0898038  Sterimol/B1: 2.08043  Sterimol/B2: 3.62373  Sterimol/B3: 3.62496
  Sterimol/B4: 9.24265  Sterimol/L: 12.7353 
 
 Surface and Volume Properties
  Accessible surface: 475.085  Positive charged surface: 374.318  Negative charged surface: 100.767  Volume: 223.25
  Hydrophobic surface: 299.293  Hydrophilic surface: 175.792
 
 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.