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PUBCHEM-ZINC03610569

 MMsINC code: MMs03021784
Type: Neutral
Formula: C11H20N6
SMILES:   n1c(nc(nc1NCC)N)NC1CCCCC1
InChI:   InChI=1/C11H20N6/c1-2-13-10-15-9(12)16-11(17-10)14-8-6-4-3-5-7-8/h8H,2-7H2,1H3,(H4,12,13,14,15,16,17)

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Potential Energy
Epot(MMFF94)=-79.2604 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 236.323 g/mol  logS: -3.36757  SlogP: 1.6302  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0493644  Sterimol/B1: 2.70362  Sterimol/B2: 3.14765  Sterimol/B3: 3.46028
  Sterimol/B4: 6.00894  Sterimol/L: 16.1138 
 
 Surface and Volume Properties
  Accessible surface: 495.271  Positive charged surface: 404.617  Negative charged surface: 90.6545  Volume: 238.625
  Hydrophobic surface: 301.404  Hydrophilic surface: 193.867
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.