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NCID-ZINC01583361

 MMsINC code: MMs02240249
Type: Neutral
Formula: C10H8N2O4
SMILES:   Oc1cc([N+](=O)[O-])cc2c1NC(=O)C=C2C
InChI:   InChI=1/C10H8N2O4/c1-5-2-9(14)11-10-7(5)3-6(12(15)16)4-8(10)13/h2-4,13H,1H3,(H,11,14)

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Potential Energy
Epot(MMFF94)=50.8337 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 220.184 g/mol  logS: -2.97387  SlogP: 1.6558  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0173985  Sterimol/B1: 2.2903  Sterimol/B2: 2.36621  Sterimol/B3: 2.38274
  Sterimol/B4: 7.00967  Sterimol/L: 11.369 
 
 Surface and Volume Properties
  Accessible surface: 384.015  Positive charged surface: 180.521  Negative charged surface: 203.494  Volume: 182.875
  Hydrophobic surface: 187.249  Hydrophilic surface: 196.766
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.