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CHEMBRIDGE-ZINC01646252

 MMsINC code: MMs00694844
Type: Neutral
Formula: C9H8N2O5
SMILES:   O=C(Cc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])C
InChI:   InChI=1/C9H8N2O5/c1-6(12)4-7-2-3-8(10(13)14)5-9(7)11(15)16/h2-3,5H,4H2,1H3

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Potential Energy
Epot(MMFF94)=75.4345 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 224.172 g/mol  logS: -3.33908  SlogP: 1.63447  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0639003  Sterimol/B1: 2.80887  Sterimol/B2: 3.44397  Sterimol/B3: 3.63998
  Sterimol/B4: 5.32922  Sterimol/L: 12.359 
 
 Surface and Volume Properties
  Accessible surface: 389.303  Positive charged surface: 158.4  Negative charged surface: 230.904  Volume: 181.75
  Hydrophobic surface: 217.697  Hydrophilic surface: 171.606
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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.