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PUBCHEM-ZINC03652232

 MMsINC code: MMs03034395
Type: Neutral
Formula: C5H7N3O5
SMILES:   OC1NC(=O)NC(=O)C1([N+](=O)[O-])C
InChI:   InChI=1/C5H7N3O5/c1-5(8(12)13)2(9)6-4(11)7-3(5)10/h2,9H,1H3,(H2,6,7,10,11)/t2-,5-/m0/s1

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Potential Energy
Epot(MMFF94)=-33.1649 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 189.127 g/mol  logS: -0.90659  SlogP: -1.8204  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.42664  Sterimol/B1: 2.54302  Sterimol/B2: 3.60909  Sterimol/B3: 3.98289
  Sterimol/B4: 4.73957  Sterimol/L: 9.17297 
 
 Surface and Volume Properties
  Accessible surface: 321.909  Positive charged surface: 159.047  Negative charged surface: 162.862  Volume: 137.875
  Hydrophobic surface: 58.0566  Hydrophilic surface: 263.8524
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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.