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PUBCHEM-ZINC05846797

 MMsINC code: MMs03414149
Type: Neutral
Formula: C13H25N5
SMILES:   n1c(C)c(C)c(nc1N)NCCCN(CC)CC
InChI:   InChI=1/C13H25N5/c1-5-18(6-2)9-7-8-15-12-10(3)11(4)16-13(14)17-12/h5-9H2,1-4H3,(H3,14,15,16,17)

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Potential Energy
Epot(MMFF94)=1.69311 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 251.378 g/mol  logS: -1.94602  SlogP: 1.81944  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0477431  Sterimol/B1: 2.31607  Sterimol/B2: 3.54034  Sterimol/B3: 4.90751
  Sterimol/B4: 5.85503  Sterimol/L: 15.8522 
 
 Surface and Volume Properties
  Accessible surface: 554.161  Positive charged surface: 430.737  Negative charged surface: 123.424  Volume: 270.25
  Hydrophobic surface: 388.753  Hydrophilic surface: 165.408
 
 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


MMs03414150
PUBCHEM-ZINC05846797