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PUBCHEM-ZINC02752144

 MMsINC code: MMs02916894
Type: Ionized
Formula: C13H16N3O4-
SMILES:   O(Cc1cnc(nc1NC(=O)\C=C(/C(=O)[O-])\C)C)CC
InChI:   InChI=1/C13H17N3O4/c1-4-20-7-10-6-14-9(3)15-12(10)16-11(17)5-8(2)13(18)19/h5-6H,4,7H2,1-3H3,(H,18,19)(H,14,15,16,17)/p-1/b8-5-

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Potential Energy
Epot(MMFF94)=-11.3113 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 278.288 g/mol  logS: -2.01585  SlogP: 0.22262  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0280397  Sterimol/B1: 2.38  Sterimol/B2: 2.57124  Sterimol/B3: 2.94529
  Sterimol/B4: 9.88937  Sterimol/L: 13.6586 
 
 Surface and Volume Properties
  Accessible surface: 522.518  Positive charged surface: 346.816  Negative charged surface: 175.702  Volume: 259.875
  Hydrophobic surface: 353.893  Hydrophilic surface: 168.625
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 2  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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Parent related molecule:


MMs02916893
PUBCHEM-ZINC02752144