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PUBCHEM-ZINC02013035

 MMsINC code: MMs02850313
Type: Neutral
Formula: C11H21N5
SMILES:   n1c(nc(nc1NCC)NCC)CC(C)C
InChI:   InChI=1/C11H21N5/c1-5-12-10-14-9(7-8(3)4)15-11(16-10)13-6-2/h8H,5-7H2,1-4H3,(H2,12,13,14,15,16)

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Potential Energy
Epot(MMFF94)=-51.1872 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 223.324 g/mol  logS: -3.12552  SlogP: 1.93367  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0646206  Sterimol/B1: 2.04302  Sterimol/B2: 3.14956  Sterimol/B3: 3.3859
  Sterimol/B4: 9.52535  Sterimol/L: 13.2016 
 
 Surface and Volume Properties
  Accessible surface: 498.284  Positive charged surface: 390.193  Negative charged surface: 108.091  Volume: 239.125
  Hydrophobic surface: 321.453  Hydrophilic surface: 176.831
 
 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.