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NCID-ZINC01715185

 MMsINC code: MMs02341114
Type: Neutral
Formula: C9H10N2O4
SMILES:   O=[N+]([O-])c1ccc(cc1)C([N+](=O)[O-])(C)C
InChI:   InChI=1/C9H10N2O4/c1-9(2,11(14)15)7-3-5-8(6-4-7)10(12)13/h3-6H,1-2H3

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Potential Energy
Epot(MMFF94)=80.8238 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 210.189 g/mol  logS: -3.5638  SlogP: 2.4181  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.11794  Sterimol/B1: 2.31652  Sterimol/B2: 2.77889  Sterimol/B3: 4.67773
  Sterimol/B4: 4.93309  Sterimol/L: 11.6207 
 
 Surface and Volume Properties
  Accessible surface: 379.851  Positive charged surface: 148.003  Negative charged surface: 231.848  Volume: 180.5
  Hydrophobic surface: 195.303  Hydrophilic surface: 184.548
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  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.