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PUBCHEM-ZINC05504309

 MMsINC code: MMs03290811
Type: Neutral
Formula: C8H14N4O4
SMILES:   OCCN(CCO)c1n(C)c([N+](=O)[O-])nc1
InChI:   InChI=1/C8H14N4O4/c1-10-7(6-9-8(10)12(15)16)11(2-4-13)3-5-14/h6,13-14H,2-5H2,1H3

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Potential Energy
Epot(MMFF94)=140.889 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 230.224 g/mol  logS: -1.10867  SlogP: -0.5215  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.256763  Sterimol/B1: 2.27825  Sterimol/B2: 2.82872  Sterimol/B3: 4.90437
  Sterimol/B4: 5.53833  Sterimol/L: 12.1739 
 
 Surface and Volume Properties
  Accessible surface: 407.337  Positive charged surface: 287.43  Negative charged surface: 119.907  Volume: 200.25
  Hydrophobic surface: 204.375  Hydrophilic surface: 202.962
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.