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PUBCHEM-ZINC05828506

 MMsINC code: MMs03403978
Type: Neutral
Formula: C11H21N3O2
SMILES:   OC(=O)CCCCCCCCCCN=[N+]=[N-]
InChI:   InChI=1/C11H21N3O2/c12-14-13-10-8-6-4-2-1-3-5-7-9-11(15)16/h1-10H2,(H,15,16)

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Potential Energy
Epot(MMFF94)=5.83586 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 227.308 g/mol  logS: -2.81583  SlogP: 3.8922  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0234792  Sterimol/B1: 2.22852  Sterimol/B2: 2.54387  Sterimol/B3: 3.40376
  Sterimol/B4: 3.74144  Sterimol/L: 20.4254 
 
 Surface and Volume Properties
  Accessible surface: 518.245  Positive charged surface: 351.944  Negative charged surface: 166.301  Volume: 235.375
  Hydrophobic surface: 325.552  Hydrophilic surface: 192.693
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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


MMs03403979
PUBCHEM-ZINC05828506