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PUBCHEM-ZINC02012407

 MMsINC code: MMs02850100
Type: Neutral
Formula: C8H15N5
SMILES:   n1c(nc(nc1N(C)C)NCC)C
InChI:   InChI=1/C8H15N5/c1-5-9-7-10-6(2)11-8(12-7)13(3)4/h5H2,1-4H3,(H,9,10,11,12)

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Potential Energy
Epot(MMFF94)=-40.9717 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 181.243 g/mol  logS: -1.69705  SlogP: 0.67782  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0324038  Sterimol/B1: 2.37496  Sterimol/B2: 2.51333  Sterimol/B3: 3.22649
  Sterimol/B4: 6.37689  Sterimol/L: 13.0641 
 
 Surface and Volume Properties
  Accessible surface: 425.187  Positive charged surface: 363.886  Negative charged surface: 61.3005  Volume: 189.875
  Hydrophobic surface: 330.711  Hydrophilic surface: 94.476
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.