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PUBCHEM-ZINC06415557

 MMsINC code: MMs03716596
Type: Neutral
Formula: C14H20N4O6
SMILES:   OC=1N(C)C(=O)N(C)C(=O)C=1\C=N\CC(=O)NC(CCC)C(O)=O
InChI:   InChI=1/C14H20N4O6/c1-4-5-9(13(22)23)16-10(19)7-15-6-8-11(20)17(2)14(24)18(3)12(8)21/h6,9,20H,4-5,7H2,1-3H3,(H,16,19)(H,22,23)/b15-6+/t9-/m1/s1

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Potential Energy
Epot(MMFF94)=42.8501 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 340.336 g/mol  logS: -1.51388  SlogP: -0.2799  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0385198  Sterimol/B1: 2.52985  Sterimol/B2: 2.61227  Sterimol/B3: 4.42043
  Sterimol/B4: 7.41225  Sterimol/L: 16.7999 
 
 Surface and Volume Properties
  Accessible surface: 606.273  Positive charged surface: 456.155  Negative charged surface: 150.118  Volume: 304.125
  Hydrophobic surface: 343.968  Hydrophilic surface: 262.305
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 7  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


MMs03716597
PUBCHEM-ZINC06415557