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ASINEX-ZINC00173113

 MMsINC code: MMs00084197
Type: Neutral
Formula: C9H9N3O3
SMILES:   OCCn1c2c(nc1)cc([N+](=O)[O-])cc2
InChI:   InChI=1/C9H9N3O3/c13-4-3-11-6-10-8-5-7(12(14)15)1-2-9(8)11/h1-2,5-6,13H,3-4H2

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Potential Energy
Epot(MMFF94)=38.5271 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 207.189 g/mol  logS: -2.28628  SlogP: 1.2032  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.051428  Sterimol/B1: 2.48475  Sterimol/B2: 2.64806  Sterimol/B3: 3.0219
  Sterimol/B4: 5.58667  Sterimol/L: 12.7929 
 
 Surface and Volume Properties
  Accessible surface: 391.061  Positive charged surface: 221.867  Negative charged surface: 169.194  Volume: 180.125
  Hydrophobic surface: 225.745  Hydrophilic surface: 165.316
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.