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PUBCHEM-ZINC02012581

 MMsINC code: MMs02850155
Type: Neutral
Formula: C11H21N5
SMILES:   n1c(nc(nc1NCCCCC)NCC)C
InChI:   InChI=1/C11H21N5/c1-4-6-7-8-13-11-15-9(3)14-10(16-11)12-5-2/h4-8H2,1-3H3,(H2,12,13,14,15,16)

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Potential Energy
Epot(MMFF94)=-56.1155 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 223.324 g/mol  logS: -3.12552  SlogP: 2.21392  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0173534  Sterimol/B1: 2.37559  Sterimol/B2: 2.51293  Sterimol/B3: 3.57524
  Sterimol/B4: 5.26099  Sterimol/L: 18.1251 
 
 Surface and Volume Properties
  Accessible surface: 526.549  Positive charged surface: 422.45  Negative charged surface: 104.099  Volume: 240.875
  Hydrophobic surface: 374.761  Hydrophilic surface: 151.788
 
 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.