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CHEMSTAR-ZINC04082412

 MMsINC code: MMs01100650
Type: Neutral
Formula: C11H13N3O5
SMILES:   O1CCCC1CNc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
InChI:   InChI=1/C11H13N3O5/c15-13(16)8-3-4-10(11(6-8)14(17)18)12-7-9-2-1-5-19-9/h3-4,6,9,12H,1-2,5,7H2/t9-/m1/s1

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Potential Energy
Epot(MMFF94)=92.8086 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 267.241 g/mol  logS: -3.45682  SlogP: 2.0939  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0409183  Sterimol/B1: 2.52265  Sterimol/B2: 3.09735  Sterimol/B3: 3.1255
  Sterimol/B4: 6.6953  Sterimol/L: 15.0423 
 
 Surface and Volume Properties
  Accessible surface: 466.048  Positive charged surface: 245.723  Negative charged surface: 220.325  Volume: 227.75
  Hydrophobic surface: 295.412  Hydrophilic surface: 170.636
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.