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PUBCHEM-ZINC05091238

 MMsINC code: MMs03198314
Type: Neutral
Formula: C10H8N2O4
SMILES:   O=C1N(c2ccccc2[N+](=O)[O-])C(=O)CC1
InChI:   InChI=1/C10H8N2O4/c13-9-5-6-10(14)11(9)7-3-1-2-4-8(7)12(15)16/h1-4H,5-6H2

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Potential Energy
Epot(MMFF94)=59.2147 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 220.184 g/mol  logS: -2.5712  SlogP: 1.2482  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.130819  Sterimol/B1: 2.4333  Sterimol/B2: 3.99704  Sterimol/B3: 3.99706
  Sterimol/B4: 6.58411  Sterimol/L: 10.9214 
 
 Surface and Volume Properties
  Accessible surface: 384.349  Positive charged surface: 175.568  Negative charged surface: 208.781  Volume: 184.375
  Hydrophobic surface: 251.701  Hydrophilic surface: 132.648
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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.