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NCID-ZINC01560972

 MMsINC code: MMs02223237
Type: Neutral
Formula: C8H12N4O5
SMILES:   OCCn1c(ncc1[N+](=O)[O-])\C=[N+](\[O-])/CCO
InChI:   InChI=1/C8H12N4O5/c13-3-1-10(15)6-7-9-5-8(12(16)17)11(7)2-4-14/h5-6,13-14H,1-4H2/b10-6+

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Potential Energy
Epot(MMFF94)=62.3538 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 244.207 g/mol  logS: -0.84551  SlogP: -1.0285  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0587238  Sterimol/B1: 2.54659  Sterimol/B2: 2.94632  Sterimol/B3: 3.38897
  Sterimol/B4: 6.55601  Sterimol/L: 12.7294 
 
 Surface and Volume Properties
  Accessible surface: 436.392  Positive charged surface: 281.294  Negative charged surface: 155.097  Volume: 205
  Hydrophobic surface: 225.879  Hydrophilic surface: 210.513
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  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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Ions/Tautomers related molecules: no related molecules available.