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PUBCHEM-ZINC02013047

 MMsINC code: MMs02850324
Type: Neutral
Formula: C12H23N5
SMILES:   n1c(nc(nc1NCCC)NCCC)CCC
InChI:   InChI=1/C12H23N5/c1-4-7-10-15-11(13-8-5-2)17-12(16-10)14-9-6-3/h4-9H2,1-3H3,(H2,13,14,15,16,17)

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Potential Energy
Epot(MMFF94)=-57.8522 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 237.351 g/mol  logS: -3.01384  SlogP: 2.46787  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0445894  Sterimol/B1: 2.45985  Sterimol/B2: 3.21842  Sterimol/B3: 6.31006
  Sterimol/B4: 6.3105  Sterimol/L: 13.7716 
 
 Surface and Volume Properties
  Accessible surface: 547.63  Positive charged surface: 432.95  Negative charged surface: 114.68  Volume: 258.375
  Hydrophobic surface: 381.009  Hydrophilic surface: 166.621
 
 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: no related molecules available.