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PUBCHEM-ZINC06521453

 MMsINC code: MMs03779840
Type: Neutral
Formula: C9H13N3O4
SMILES:   O1C(OCC1N1C=C(C)C(=NC1=O)N)CO
InChI:   InChI=1/C9H13N3O4/c1-5-2-12(9(14)11-8(5)10)6-4-15-7(3-13)16-6/h2,6-7,13H,3-4H2,1H3,(H2,10,11,14)/t6-,7+/m1/s1

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Potential Energy
Epot(MMFF94)=37.0764 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 227.22 g/mol  logS: -0.51781  SlogP: -0.6257  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0766675  Sterimol/B1: 2.45301  Sterimol/B2: 2.76171  Sterimol/B3: 4.09733
  Sterimol/B4: 5.13253  Sterimol/L: 12.9627 
 
 Surface and Volume Properties
  Accessible surface: 416.347  Positive charged surface: 296.235  Negative charged surface: 120.112  Volume: 195.75
  Hydrophobic surface: 229.943  Hydrophilic surface: 186.404
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.