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CHEMDIV-ZINC00204354

 MMsINC code: MMs00839122
Type: Neutral
Formula: C14H16N4O5
SMILES:   O1CCN(CC1)c1c2nonc2c(NC(=O)CCC(O)=O)cc1
InChI:   InChI=1/C14H16N4O5/c19-11(3-4-12(20)21)15-9-1-2-10(14-13(9)16-23-17-14)18-5-7-22-8-6-18/h1-2H,3-8H2,(H,15,19)(H,20,21)

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Potential Energy
Epot(MMFF94)=166.758 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 320.305 g/mol  logS: -2.02019  SlogP: 0.8627  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0477239  Sterimol/B1: 3.2394  Sterimol/B2: 3.29679  Sterimol/B3: 3.89894
  Sterimol/B4: 5.82293  Sterimol/L: 17.1971 
 
 Surface and Volume Properties
  Accessible surface: 536.212  Positive charged surface: 378.23  Negative charged surface: 157.982  Volume: 275.375
  Hydrophobic surface: 283.603  Hydrophilic surface: 252.609
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  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


MMs00839123
CHEMDIV-ZINC00204354