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PUBCHEM-ZINC05828492

 MMsINC code: MMs03403967
Type: Neutral
Formula: C13H25N3O2
SMILES:   OC(=O)CCCCCCCCCCCCN=[N+]=[N-]
InChI:   InChI=1/C13H25N3O2/c14-16-15-12-10-8-6-4-2-1-3-5-7-9-11-13(17)18/h1-12H2,(H,17,18)

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Potential Energy
Epot(MMFF94)=5.80937 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 255.362 g/mol  logS: -3.84627  SlogP: 4.6724  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0179528  Sterimol/B1: 2.57872  Sterimol/B2: 2.87029  Sterimol/B3: 3.09815
  Sterimol/B4: 3.39066  Sterimol/L: 22.914 
 
 Surface and Volume Properties
  Accessible surface: 578.237  Positive charged surface: 404.938  Negative charged surface: 173.299  Volume: 271
  Hydrophobic surface: 386.333  Hydrophilic surface: 191.904
 
 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: 0
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Ions/Tautomers related molecules


MMs03403968
PUBCHEM-ZINC05828492