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PUBCHEM-ZINC05828492

 MMsINC code: MMs03403968
Type: Ionized
Formula: C13H24N3O2-
SMILES:   O=C([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)/p-1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=1.51821 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 254.354 g/mol  logS: -4.10672  SlogP: 3.3377  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0160878  Sterimol/B1: 2.37329  Sterimol/B2: 2.37376  Sterimol/B3: 3.05697
  Sterimol/B4: 3.06756  Sterimol/L: 23.2965 
 
 Surface and Volume Properties
  Accessible surface: 586.023  Positive charged surface: 395.573  Negative charged surface: 190.449  Volume: 268.5
  Hydrophobic surface: 392.163  Hydrophilic surface: 193.86
 
 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:


MMs03403967
PUBCHEM-ZINC05828492