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PUBCHEM-ZINC03610567

 MMsINC code: MMs03021783
Type: Neutral
Formula: C12H22N6
SMILES:   n1c(nc(nc1NCCC)N)NC1CCCCC1
InChI:   InChI=1/C12H22N6/c1-2-8-14-11-16-10(13)17-12(18-11)15-9-6-4-3-5-7-9/h9H,2-8H2,1H3,(H4,13,14,15,16,17,18)

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Potential Energy
Epot(MMFF94)=-79.3346 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 250.35 g/mol  logS: -3.56934  SlogP: 2.0203  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0395018  Sterimol/B1: 3.26258  Sterimol/B2: 3.34731  Sterimol/B3: 3.49441
  Sterimol/B4: 5.20573  Sterimol/L: 17.3373 
 
 Surface and Volume Properties
  Accessible surface: 523.445  Positive charged surface: 428.353  Negative charged surface: 95.0923  Volume: 255.375
  Hydrophobic surface: 335.658  Hydrophilic surface: 187.787
 
 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.