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PUBCHEM-ZINC06381904

 MMsINC code: MMs03696425
Type: Neutral
Formula: C13H25N5
SMILES:   n1c(NCCCCCN(CC)CC)ccnc1N
InChI:   InChI=1/C13H25N5/c1-3-18(4-2)11-7-5-6-9-15-12-8-10-16-13(14)17-12/h8,10H,3-7,9,11H2,1-2H3,(H3,14,15,16,17)

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Potential Energy
Epot(MMFF94)=-13.4485 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 251.378 g/mol  logS: -1.8757  SlogP: 1.9828  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0310315  Sterimol/B1: 2.19919  Sterimol/B2: 2.44587  Sterimol/B3: 4.3681
  Sterimol/B4: 6.31312  Sterimol/L: 18.0365 
 
 Surface and Volume Properties
  Accessible surface: 558.653  Positive charged surface: 449.385  Negative charged surface: 109.268  Volume: 273.375
  Hydrophobic surface: 365.704  Hydrophilic surface: 192.949
 
 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


MMs03696426
PUBCHEM-ZINC06381904