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PUBCHEM-ZINC05615167

 MMsINC code: MMs03325233
Type: Neutral
Formula: C14H20N6O2
SMILES:   O(CCCC)c1ccc(cc1)-c1nn(nn1)CC/C(=N\O)/N
InChI:   InChI=1/C14H20N6O2/c1-2-3-10-22-12-6-4-11(5-7-12)14-16-19-20(17-14)9-8-13(15)18-21/h4-7,21H,2-3,8-10H2,1H3,(H2,15,18)

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Potential Energy
Epot(MMFF94)=56.6873 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 304.354 g/mol  logS: -2.98541  SlogP: 1.9219  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0240856  Sterimol/B1: 2.47292  Sterimol/B2: 3.35438  Sterimol/B3: 3.58533
  Sterimol/B4: 6.38051  Sterimol/L: 20.2817 
 
 Surface and Volume Properties
  Accessible surface: 605.072  Positive charged surface: 406.317  Negative charged surface: 198.755  Volume: 291.625
  Hydrophobic surface: 375.494  Hydrophilic surface: 229.578
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  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.