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PUBCHEM-ZINC04576758

 MMsINC code: MMs03136953
Type: Neutral
Formula: C12H14N2O4
SMILES:   O1N=C(CC1C(O)CC)c1ccc([N+](=O)[O-])cc1
InChI:   InChI=1/C12H14N2O4/c1-2-11(15)12-7-10(13-18-12)8-3-5-9(6-4-8)14(16)17/h3-6,11-12,15H,2,7H2,1H3/t11-,12+/m1/s1

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Potential Energy
Epot(MMFF94)=71.7474 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 250.254 g/mol  logS: -3.06477  SlogP: 1.8587  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0253972  Sterimol/B1: 2.54162  Sterimol/B2: 3.69538  Sterimol/B3: 3.75479
  Sterimol/B4: 3.79785  Sterimol/L: 16.574 
 
 Surface and Volume Properties
  Accessible surface: 467.564  Positive charged surface: 246.033  Negative charged surface: 221.531  Volume: 227.875
  Hydrophobic surface: 283.01  Hydrophilic surface: 184.554
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.