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ASINEX-ZINC04595167

 MMsINC code: MMs00354291
Type: Neutral
Formula: C9H15N9
SMILES:   n1c(nc(nc1NCC)NCC)N(C(N)=N)C#N
InChI:   InChI=1/C9H15N9/c1-3-13-7-15-8(14-4-2)17-9(16-7)18(5-10)6(11)12/h3-4H2,1-2H3,(H3,11,12)(H2,13,14,15,16,17)

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Potential Energy
Epot(MMFF94)=-97.7538 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 249.282 g/mol  logS: -3.18016  SlogP: -0.083846  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0187083  Sterimol/B1: 2.09522  Sterimol/B2: 2.37509  Sterimol/B3: 2.3759
  Sterimol/B4: 8.82473  Sterimol/L: 14.2725 
 
 Surface and Volume Properties
  Accessible surface: 490.462  Positive charged surface: 364.569  Negative charged surface: 125.893  Volume: 234.375
  Hydrophobic surface: 180.401  Hydrophilic surface: 310.061
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  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.