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ENAMINE-ZINC03328039

 MMsINC code: MMs01374695
Type: Neutral
Formula: C13H22N4O4
SMILES:   O=C1N(C)C(=O)N(CCC)C(N)=C1C(=O)C(NCCO)C
InChI:   InChI=1/C13H22N4O4/c1-4-6-17-11(14)9(12(20)16(3)13(17)21)10(19)8(2)15-5-7-18/h8,15,18H,4-7,14H2,1-3H3/t8-/m0/s1

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Potential Energy
Epot(MMFF94)=37.7634 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 298.343 g/mol  logS: -1.00872  SlogP: -0.9998  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0614376  Sterimol/B1: 2.30285  Sterimol/B2: 2.61686  Sterimol/B3: 4.35631
  Sterimol/B4: 7.39311  Sterimol/L: 16.1427 
 
 Surface and Volume Properties
  Accessible surface: 539.339  Positive charged surface: 419.426  Negative charged surface: 119.913  Volume: 280.5
  Hydrophobic surface: 325.499  Hydrophilic surface: 213.84
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.