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IBS-ZINC04786397

 MMsINC code: MMs01893738
Type: Neutral
Formula: C11H17N3O4
SMILES:   O=C1N(C)C(=O)N(C)C(=O)C1=C(NCCO)CC
InChI:   InChI=1/C11H17N3O4/c1-4-7(12-5-6-15)8-9(16)13(2)11(18)14(3)10(8)17/h12,15H,4-6H2,1-3H3

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Potential Energy
Epot(MMFF94)=23.1082 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 255.274 g/mol  logS: -0.6703  SlogP: -0.7172  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0587906  Sterimol/B1: 2.13653  Sterimol/B2: 2.53404  Sterimol/B3: 3.71444
  Sterimol/B4: 7.76128  Sterimol/L: 12.9846 
 
 Surface and Volume Properties
  Accessible surface: 462.572  Positive charged surface: 364.815  Negative charged surface: 97.7566  Volume: 234.125
  Hydrophobic surface: 304.498  Hydrophilic surface: 158.074
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.