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ASINEX-ZINC00347827

 MMsINC code: MMs00122050
Type: Neutral
Formula: C8H17N7
SMILES:   n1c(nc(nc1NCC)NCC)N(N)C
InChI:   InChI=1/C8H17N7/c1-4-10-6-12-7(11-5-2)14-8(13-6)15(3)9/h4-5,9H2,1-3H3,(H2,10,11,12,13,14)

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Potential Energy
Epot(MMFF94)=-40.4545 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 211.273 g/mol  logS: -2.27915  SlogP: 0.0451  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0338751  Sterimol/B1: 1.969  Sterimol/B2: 2.37389  Sterimol/B3: 2.61791
  Sterimol/B4: 9.50441  Sterimol/L: 12.5731 
 
 Surface and Volume Properties
  Accessible surface: 466.788  Positive charged surface: 390.351  Negative charged surface: 76.4374  Volume: 209.875
  Hydrophobic surface: 258.428  Hydrophilic surface: 208.36
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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.