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ENAMINE-ZINC03328038

 MMsINC code: MMs01374694
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-/m1/s1

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Potential Energy
Epot(MMFF94)=39.1435 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: 0.064355  Sterimol/B1: 2.45912  Sterimol/B2: 3.62931  Sterimol/B3: 3.66215
  Sterimol/B4: 7.19702  Sterimol/L: 16.1035 
 
 Surface and Volume Properties
  Accessible surface: 539.177  Positive charged surface: 418.355  Negative charged surface: 120.822  Volume: 279.375
  Hydrophobic surface: 320.393  Hydrophilic surface: 218.784
 
 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.