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PUBCHEM-ZINC04772932

 MMsINC code: MMs03168851
Type: Neutral
Formula: C9H12N2O4
SMILES:   OC(CNc1ccccc1[N+](=O)[O-])CO
InChI:   InChI=1/C9H12N2O4/c12-6-7(13)5-10-8-3-1-2-4-9(8)11(14)15/h1-4,7,10,12-13H,5-6H2/t7-/m1/s1

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Potential Energy
Epot(MMFF94)=80.4591 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 212.205 g/mol  logS: -1.56649  SlogP: 0.3599  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0448201  Sterimol/B1: 2.55326  Sterimol/B2: 2.67391  Sterimol/B3: 3.22758
  Sterimol/B4: 6.7642  Sterimol/L: 13.2886 
 
 Surface and Volume Properties
  Accessible surface: 415.188  Positive charged surface: 233.41  Negative charged surface: 181.779  Volume: 188.75
  Hydrophobic surface: 235.108  Hydrophilic surface: 180.08
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.