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PUBCHEM-ZINC05114865

 MMsINC code: MMs03203126
Type: Neutral
Formula: C8H13N3O4
SMILES:   O(CC(O)Cn1ccnc1[N+](=O)[O-])CC
InChI:   InChI=1/C8H13N3O4/c1-2-15-6-7(12)5-10-4-3-9-8(10)11(13)14/h3-4,7,12H,2,5-6H2,1H3/t7-/m0/s1

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Potential Energy
Epot(MMFF94)=54.5611 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 215.209 g/mol  logS: -1.54239  SlogP: 0.4551  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0752815  Sterimol/B1: 2.10395  Sterimol/B2: 3.9245  Sterimol/B3: 3.94592
  Sterimol/B4: 4.80419  Sterimol/L: 13.6563 
 
 Surface and Volume Properties
  Accessible surface: 425.069  Positive charged surface: 282.526  Negative charged surface: 142.543  Volume: 191.75
  Hydrophobic surface: 253.888  Hydrophilic surface: 171.181
 
 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.