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PUBCHEM-ZINC05883148

 MMsINC code: MMs03427285
Type: Neutral
Formula: C13H21N5
SMILES:   [nH]1ncc2c1ncnc2NCC(CCCC)CC
InChI:   InChI=1/C13H21N5/c1-3-5-6-10(4-2)7-14-12-11-8-17-18-13(11)16-9-15-12/h8-10H,3-7H2,1-2H3,(H2,14,15,16,17,18)/t10-/m1/s1

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Potential Energy
Epot(MMFF94)=38.7132 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 247.346 g/mol  logS: -4.23431  SlogP: 2.9812  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0757446  Sterimol/B1: 2.44317  Sterimol/B2: 3.77904  Sterimol/B3: 5.00208
  Sterimol/B4: 5.14834  Sterimol/L: 16.6881 
 
 Surface and Volume Properties
  Accessible surface: 507.077  Positive charged surface: 387.983  Negative charged surface: 113.061  Volume: 256.25
  Hydrophobic surface: 327.958  Hydrophilic surface: 179.119
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.