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PUBCHEM-ZINC04115582

 MMsINC code: MMs03092594
Type: Neutral
Formula: C9H11N3O5
SMILES:   O(CCC)c1ccc(N)c([N+](=O)[O-])c1[N+](=O)[O-]
InChI:   InChI=1/C9H11N3O5/c1-2-5-17-7-4-3-6(10)8(11(13)14)9(7)12(15)16/h3-4H,2,5,10H2,1H3

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Potential Energy
Epot(MMFF94)=68.854 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 241.203 g/mol  logS: -3.26558  SlogP: 1.874  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0330388  Sterimol/B1: 2.86982  Sterimol/B2: 2.87096  Sterimol/B3: 4.04126
  Sterimol/B4: 5.17067  Sterimol/L: 13.1554 
 
 Surface and Volume Properties
  Accessible surface: 439.5  Positive charged surface: 220.394  Negative charged surface: 219.106  Volume: 201.75
  Hydrophobic surface: 215.741  Hydrophilic surface: 223.759
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 0  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.