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ASINEX-ZINC04052629

 MMsINC code: MMs00298562
Type: Neutral
Formula: C11H14N2O3
SMILES:   OC1CCN(CC1)c1ccc([N+](=O)[O-])cc1
InChI:   InChI=1/C11H14N2O3/c14-11-5-7-12(8-6-11)9-1-3-10(4-2-9)13(15)16/h1-4,11,14H,5-8H2

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Potential Energy
Epot(MMFF94)=97.7225 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 222.244 g/mol  logS: -2.45236  SlogP: 1.5559  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0454482  Sterimol/B1: 2.40839  Sterimol/B2: 2.62754  Sterimol/B3: 3.40476
  Sterimol/B4: 4.88628  Sterimol/L: 14.0253 
 
 Surface and Volume Properties
  Accessible surface: 416.604  Positive charged surface: 245.498  Negative charged surface: 171.106  Volume: 205.375
  Hydrophobic surface: 273.844  Hydrophilic surface: 142.76
 
 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.