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ACROSORGANICS-ZINC00113442

 MMsINC code: MMs00004046
Type: Neutral
Formula: C6H9N3O3
SMILES:   OCCn1c(ncc1[N+](=O)[O-])C
InChI:   InChI=1/C6H9N3O3/c1-5-7-4-6(9(11)12)8(5)2-3-10/h4,10H,2-3H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=23.363 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 171.156 g/mol  logS: -0.77435  SlogP: 0.35842  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.13933  Sterimol/B1: 2.38344  Sterimol/B2: 2.6665  Sterimol/B3: 2.75686
  Sterimol/B4: 7.13801  Sterimol/L: 9.91231 
 
 Surface and Volume Properties
  Accessible surface: 341.759  Positive charged surface: 205.123  Negative charged surface: 136.636  Volume: 148.375
  Hydrophobic surface: 197.72  Hydrophilic surface: 144.039
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.