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ENAMINE-ZINC04204492

 MMsINC code: MMs01533338
Type: Neutral
Formula: C12H22N4O3
SMILES:   O=C1NC(=O)N(CC(C)C)C(N)=C1NCCCOC
InChI:   InChI=1/C12H22N4O3/c1-8(2)7-16-10(13)9(11(17)15-12(16)18)14-5-4-6-19-3/h8,14H,4-7,13H2,1-3H3,(H,15,17,18)

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Potential Energy
Epot(MMFF94)=37.0448 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 270.333 g/mol  logS: -1.26083  SlogP: -0.0519  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0362905  Sterimol/B1: 2.96528  Sterimol/B2: 3.1709  Sterimol/B3: 3.21294
  Sterimol/B4: 5.6773  Sterimol/L: 17.2483 
 
 Surface and Volume Properties
  Accessible surface: 516.743  Positive charged surface: 407.965  Negative charged surface: 108.779  Volume: 260.625
  Hydrophobic surface: 320.606  Hydrophilic surface: 196.137
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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.