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PUBCHEM-ZINC02040813

 MMsINC code: MMs02862872
Type: Neutral
Formula: C9H21N3
SMILES:   N(CCCC)(CCCC)C(N)=N
InChI:   InChI=1/C9H21N3/c1-3-5-7-12(9(10)11)8-6-4-2/h3-8H2,1-2H3,(H3,10,11)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-31.3522 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 171.288 g/mol  logS: -1.89349  SlogP: 1.78207  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0858828  Sterimol/B1: 2.34143  Sterimol/B2: 2.51707  Sterimol/B3: 3.57466
  Sterimol/B4: 6.23299  Sterimol/L: 13.524 
 
 Surface and Volume Properties
  Accessible surface: 429.851  Positive charged surface: 339.124  Negative charged surface: 90.7272  Volume: 201.125
  Hydrophobic surface: 275.754  Hydrophilic surface: 154.097
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 1  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: no related molecules available.