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PUBCHEM-ZINC03777810

 MMsINC code: MMs03075764
Type: Neutral
Formula: C8H11N3O4
SMILES:   O(C\C=C\CO)Cn1ccnc1[N+](=O)[O-]
InChI:   InChI=1/C8H11N3O4/c12-5-1-2-6-15-7-10-4-3-9-8(10)11(13)14/h1-4,12H,5-7H2/b2-1+

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Potential Energy
Epot(MMFF94)=40.6596 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 213.193 g/mol  logS: -1.4265  SlogP: 0.5803  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0333274  Sterimol/B1: 2.54134  Sterimol/B2: 2.80247  Sterimol/B3: 2.94636
  Sterimol/B4: 6.28879  Sterimol/L: 14.6949 
 
 Surface and Volume Properties
  Accessible surface: 433.65  Positive charged surface: 270.13  Negative charged surface: 163.52  Volume: 188.75
  Hydrophobic surface: 193.77  Hydrophilic surface: 239.88
 
 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.