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PUBCHEM-ZINC06021920

 MMsINC code: MMs03497113
Type: Neutral
Formula: C13H22N4O4
SMILES:   O=C1NC(CN1)C(=O)NC(C(=O)N1CCCCCC1)CO
InChI:   InChI=1/C13H22N4O4/c18-8-10(12(20)17-5-3-1-2-4-6-17)15-11(19)9-7-14-13(21)16-9/h9-10,18H,1-8H2,(H,15,19)(H2,14,16,21)/t9-,10-/m1/s1

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Potential Energy
Epot(MMFF94)=66.8448 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 298.343 g/mol  logS: -0.7457  SlogP: -1.4525  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.115072  Sterimol/B1: 2.43855  Sterimol/B2: 3.149  Sterimol/B3: 5.44001
  Sterimol/B4: 6.0033  Sterimol/L: 15.0434 
 
 Surface and Volume Properties
  Accessible surface: 523.678  Positive charged surface: 394.569  Negative charged surface: 129.11  Volume: 274.875
  Hydrophobic surface: 307.184  Hydrophilic surface: 216.494
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.