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ASINEX-ZINC00282956

 MMsINC code: MMs00107783
Type: Neutral
Formula: C12H19N7
SMILES:   n1c(nc(nc1NCC)-n1nc(cc1C)C)NCC
InChI:   InChI=1/C12H19N7/c1-5-13-10-15-11(14-6-2)17-12(16-10)19-9(4)7-8(3)18-19/h7H,5-6H2,1-4H3,(H2,13,14,15,16,17)

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Potential Energy
Epot(MMFF94)=-20.2954 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 261.333 g/mol  logS: -3.28345  SlogP: 1.53774  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0205267  Sterimol/B1: 2.00642  Sterimol/B2: 2.3754  Sterimol/B3: 2.51286
  Sterimol/B4: 9.56955  Sterimol/L: 14.3152 
 
 Surface and Volume Properties
  Accessible surface: 542.176  Positive charged surface: 396.955  Negative charged surface: 145.221  Volume: 262.375
  Hydrophobic surface: 375.408  Hydrophilic surface: 166.768
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.