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PUBCHEM-ZINC05503389

 MMsINC code: MMs03290132
Type: Neutral
Formula: C8H12N4O4
SMILES:   OCCNC(=O)C(n1ccnc1[N+](=O)[O-])C
InChI:   InChI=1/C8H12N4O4/c1-6(7(14)9-3-5-13)11-4-2-10-8(11)12(15)16/h2,4,6,13H,3,5H2,1H3,(H,9,14)/t6-/m0/s1

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Potential Energy
Epot(MMFF94)=54.7969 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 228.208 g/mol  logS: -1.57232  SlogP: -0.4437  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.147075  Sterimol/B1: 2.07566  Sterimol/B2: 4.0497  Sterimol/B3: 4.38608
  Sterimol/B4: 5.42162  Sterimol/L: 12.4322 
 
 Surface and Volume Properties
  Accessible surface: 428.429  Positive charged surface: 272.203  Negative charged surface: 156.226  Volume: 194.875
  Hydrophobic surface: 207.791  Hydrophilic surface: 220.638
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.