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ASINEX-ZINC02874920

 MMsINC code: MMs00279975
Type: Neutral
Formula: C9H10N2O4
SMILES:   o1c(ccc1[N+](=O)[O-])C(=O)N1CCCC1
InChI:   InChI=1/C9H10N2O4/c12-9(10-5-1-2-6-10)7-3-4-8(15-7)11(13)14/h3-4H,1-2,5-6H2

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Potential Energy
Epot(MMFF94)=48.8655 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 210.189 g/mol  logS: -2.83046  SlogP: 1.4238  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0381191  Sterimol/B1: 2.72295  Sterimol/B2: 2.75313  Sterimol/B3: 2.89904
  Sterimol/B4: 6.28486  Sterimol/L: 12.5175 
 
 Surface and Volume Properties
  Accessible surface: 398.135  Positive charged surface: 227.657  Negative charged surface: 170.478  Volume: 180.75
  Hydrophobic surface: 259.039  Hydrophilic surface: 139.096
 
 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.