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PUBCHEM-ZINC05413452

 MMsINC code: MMs03261332
Type: Neutral
Formula: C8H14N2O3
SMILES:   OC(=O)C1N(N=O)CCCCCC1
InChI:   InChI=1/C8H14N2O3/c11-8(12)7-5-3-1-2-4-6-10(7)9-13/h7H,1-6H2,(H,11,12)/t7-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=68.5955 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 186.211 g/mol  logS: -1.25781  SlogP: 1.3871  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.290807  Sterimol/B1: 3.19268  Sterimol/B2: 3.33399  Sterimol/B3: 4.12446
  Sterimol/B4: 4.97237  Sterimol/L: 10.39 
 
 Surface and Volume Properties
  Accessible surface: 354.806  Positive charged surface: 224.151  Negative charged surface: 130.655  Volume: 170.25
  Hydrophobic surface: 265.417  Hydrophilic surface: 89.389
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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


MMs03261333
PUBCHEM-ZINC05413452