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PUBCHEM-ZINC02527927

 MMsINC code: MMs02893846
Type: Neutral
Formula: C7H14N6
SMILES:   n1c(nc(nc1N)N)NCCCC
InChI:   InChI=1/C7H14N6/c1-2-3-4-10-7-12-5(8)11-6(9)13-7/h2-4H2,1H3,(H5,8,9,10,11,12,13)

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Potential Energy
Epot(MMFF94)=-89.7106 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 182.231 g/mol  logS: -2.53784  SlogP: 0.248  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0202088  Sterimol/B1: 2.37497  Sterimol/B2: 2.37594  Sterimol/B3: 3.94821
  Sterimol/B4: 4.76343  Sterimol/L: 13.9909 
 
 Surface and Volume Properties
  Accessible surface: 416.87  Positive charged surface: 332.546  Negative charged surface: 84.3237  Volume: 179.625
  Hydrophobic surface: 157.031  Hydrophilic surface: 259.839
 
 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.