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PUBCHEM-ZINC01560970

 MMsINC code: MMs02814537
Type: Neutral
Formula: C7H10N4O4
SMILES:   OCCn1c(ncc1[N+](=O)[O-])\C=[N+](\[O-])/C
InChI:   InChI=1/C7H10N4O4/c1-9(13)5-6-8-4-7(11(14)15)10(6)2-3-12/h4-5,12H,2-3H2,1H3/b9-5-

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Potential Energy
Epot(MMFF94)=45.2697 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 214.181 g/mol  logS: -1.04805  SlogP: -0.391  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0646039  Sterimol/B1: 2.63453  Sterimol/B2: 2.77092  Sterimol/B3: 4.79779
  Sterimol/B4: 5.21596  Sterimol/L: 11.9692 
 
 Surface and Volume Properties
  Accessible surface: 404.312  Positive charged surface: 238.243  Negative charged surface: 166.069  Volume: 180.375
  Hydrophobic surface: 235.344  Hydrophilic surface: 168.968
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.