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PUBCHEM-ZINC03711251

 MMsINC code: MMs03054197
Type: Neutral
Formula: C13H20N4
SMILES:   n1c(c2CCCCNc2nc1N)C1CCCC1
InChI:   InChI=1/C13H20N4/c14-13-16-11(9-5-1-2-6-9)10-7-3-4-8-15-12(10)17-13/h9H,1-8H2,(H3,14,15,16,17)

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Potential Energy
Epot(MMFF94)=21.3134 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 232.331 g/mol  logS: -2.95082  SlogP: 2.46457  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.1183  Sterimol/B1: 2.47142  Sterimol/B2: 2.66591  Sterimol/B3: 4.41572
  Sterimol/B4: 7.60303  Sterimol/L: 12.3043 
 
 Surface and Volume Properties
  Accessible surface: 460.062  Positive charged surface: 373.751  Negative charged surface: 86.3112  Volume: 237.125
  Hydrophobic surface: 323.225  Hydrophilic surface: 136.837
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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.