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PUBCHEM-ZINC05820668

 MMsINC code: MMs03399636
Type: Neutral
Formula: C9H20N2O2
SMILES:   OC(CCN(N=O)CCCCC)C
InChI:   InChI=1/C9H20N2O2/c1-3-4-5-7-11(10-13)8-6-9(2)12/h9,12H,3-8H2,1-2H3/t9-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=17.5798 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 188.271 g/mol  logS: -1.67669  SlogP: 1.9309  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0686397  Sterimol/B1: 2.52761  Sterimol/B2: 3.0919  Sterimol/B3: 3.3433
  Sterimol/B4: 5.88637  Sterimol/L: 14.5821 
 
 Surface and Volume Properties
  Accessible surface: 446.09  Positive charged surface: 316.714  Negative charged surface: 129.376  Volume: 204.875
  Hydrophobic surface: 359.796  Hydrophilic surface: 86.294
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.