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PUBCHEM-ZINC05193720

 MMsINC code: MMs03222646
Type: Neutral
Formula: C9H13N3O4
SMILES:   O(CC(O)Cn1ccnc1[N+](=O)[O-])CC=C
InChI:   InChI=1/C9H13N3O4/c1-2-5-16-7-8(13)6-11-4-3-10-9(11)12(14)15/h2-4,8,13H,1,5-7H2/t8-/m1/s1

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Potential Energy
Epot(MMFF94)=59.6841 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 227.22 g/mol  logS: -1.71141  SlogP: 0.6212  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0668021  Sterimol/B1: 2.38917  Sterimol/B2: 3.59635  Sterimol/B3: 3.71573
  Sterimol/B4: 5.21317  Sterimol/L: 14.6048 
 
 Surface and Volume Properties
  Accessible surface: 453.141  Positive charged surface: 273.581  Negative charged surface: 179.56  Volume: 204.25
  Hydrophobic surface: 227.742  Hydrophilic surface: 225.399
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: no related molecules available.