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PUBCHEM-ZINC06415557

 MMsINC code: MMs03716597
Type: Ionized
Formula: C14H19N4O6-
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)/p-1/b15-6+/t9-/m1/s1

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Potential Energy
Epot(MMFF94)=10.7681 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 339.328 g/mol  logS: -1.77433  SlogP: -1.6146  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.115258  Sterimol/B1: 2.10604  Sterimol/B2: 3.6511  Sterimol/B3: 5.23232
  Sterimol/B4: 6.6397  Sterimol/L: 16.8014 
 
 Surface and Volume Properties
  Accessible surface: 596.556  Positive charged surface: 418.948  Negative charged surface: 177.609  Volume: 301.125
  Hydrophobic surface: 344.356  Hydrophilic surface: 252.2
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 2  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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Parent related molecule:


MMs03716596
PUBCHEM-ZINC06415557