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ENAMINE-ZINC03269584

 MMsINC code: MMs01341654
Type: Neutral
Formula: C12H20N4
SMILES:   n1c(cc(nc1NNC=C(CC)CC)C)C
InChI:   InChI=1/C12H20N4/c1-5-11(6-2)8-13-16-12-14-9(3)7-10(4)15-12/h7-8,13H,5-6H2,1-4H3,(H,14,15,16)

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Potential Energy
Epot(MMFF94)=28.8334 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 220.32 g/mol  logS: -2.15576  SlogP: 2.71384  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0495034  Sterimol/B1: 2.13092  Sterimol/B2: 2.64278  Sterimol/B3: 4.33287
  Sterimol/B4: 6.39529  Sterimol/L: 14.9255 
 
 Surface and Volume Properties
  Accessible surface: 507.015  Positive charged surface: 347.65  Negative charged surface: 159.366  Volume: 239.75
  Hydrophobic surface: 403.983  Hydrophilic surface: 103.032
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.