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PUBCHEM-ZINC05828506

 MMsINC code: MMs03403979
Type: Ionized
Formula: C11H20N3O2-
SMILES:   O=C([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)/p-1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=1.88939 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 226.3 g/mol  logS: -3.07628  SlogP: 2.5575  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0208539  Sterimol/B1: 2.20499  Sterimol/B2: 2.36968  Sterimol/B3: 2.37956
  Sterimol/B4: 3.93028  Sterimol/L: 20.7732 
 
 Surface and Volume Properties
  Accessible surface: 521.558  Positive charged surface: 338.299  Negative charged surface: 183.259  Volume: 231.875
  Hydrophobic surface: 327.009  Hydrophilic surface: 194.549
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 2  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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Parent related molecule:


MMs03403978
PUBCHEM-ZINC05828506