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PUBCHEM-ZINC01736162

 MMsINC code: MMs02819656
Type: Neutral
Formula: C8H13N3
SMILES:   n1c(cc(nc1C)N)CCC
InChI:   InChI=1/C8H13N3/c1-3-4-7-5-8(9)11-6(2)10-7/h5H,3-4H2,1-2H3,(H2,9,10,11)

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Potential Energy
Epot(MMFF94)=-0.0956484 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 151.213 g/mol  logS: -1.34255  SlogP: 1.31969  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0580126  Sterimol/B1: 2.73833  Sterimol/B2: 3.26738  Sterimol/B3: 4.54026
  Sterimol/B4: 4.56735  Sterimol/L: 11.1337 
 
 Surface and Volume Properties
  Accessible surface: 374.842  Positive charged surface: 275.379  Negative charged surface: 99.464  Volume: 163.125
  Hydrophobic surface: 248.297  Hydrophilic surface: 126.545
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.