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CHEMBLOCK-ZINC04687226

 MMsINC code: MMs00569226
Type: Neutral
Formula: C12H12N2O5
SMILES:   O=C1CC(C([N+](=O)[O-])CC1)c1cc([N+](=O)[O-])ccc1
InChI:   InChI=1/C12H12N2O5/c15-10-4-5-12(14(18)19)11(7-10)8-2-1-3-9(6-8)13(16)17/h1-3,6,11-12H,4-5,7H2/t11-,12+/m1/s1

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Potential Energy
Epot(MMFF94)=60.7285 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 264.237 g/mol  logS: -3.29121  SlogP: 2.0767  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.194414  Sterimol/B1: 2.35039  Sterimol/B2: 3.63053  Sterimol/B3: 5.13783
  Sterimol/B4: 6.01755  Sterimol/L: 13.2412 
 
 Surface and Volume Properties
  Accessible surface: 440.343  Positive charged surface: 190.738  Negative charged surface: 249.605  Volume: 224.5
  Hydrophobic surface: 246.175  Hydrophilic surface: 194.168
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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.