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PUBCHEM-ZINC02031338

 MMsINC code: MMs02858948
Type: Neutral
Formula: C7H6N2O4
SMILES:   o1c(ccc1[N+](=O)[O-])\C=C\C(=O)N
InChI:   InChI=1/C7H6N2O4/c8-6(10)3-1-5-2-4-7(13-5)9(11)12/h1-4H,(H2,8,10)/b3-1+

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Potential Energy
Epot(MMFF94)=24.6331 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 182.135 g/mol  logS: -2.99588  SlogP: 0.6863  Reactive groups: 1
 
 Topological Properties
  Globularity: 6.5515e-08  Sterimol/B1: 2.097  Sterimol/B2: 2.0979  Sterimol/B3: 2.55786
  Sterimol/B4: 6.09847  Sterimol/L: 12.7019 
 
 Surface and Volume Properties
  Accessible surface: 361.161  Positive charged surface: 161.462  Negative charged surface: 199.699  Volume: 147.25
  Hydrophobic surface: 141.922  Hydrophilic surface: 219.239
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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.