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ASINEX-ZINC00292577

 MMsINC code: MMs00111093
Type: Neutral
Formula: C9H10N2O4
SMILES:   O(C(=O)CNc1cc([N+](=O)[O-])ccc1)C
InChI:   InChI=1/C9H10N2O4/c1-15-9(12)6-10-7-3-2-4-8(5-7)11(13)14/h2-5,10H,6H2,1H3

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Potential Energy
Epot(MMFF94)=64.1716 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 210.189 g/mol  logS: -2.37974  SlogP: 1.1797  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0108757  Sterimol/B1: 2.37529  Sterimol/B2: 2.3761  Sterimol/B3: 4.23475
  Sterimol/B4: 4.5727  Sterimol/L: 14.8751 
 
 Surface and Volume Properties
  Accessible surface: 410.204  Positive charged surface: 235.042  Negative charged surface: 175.162  Volume: 186.375
  Hydrophobic surface: 265.309  Hydrophilic surface: 144.895
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.