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PUBCHEM-ZINC00330959

 MMsINC code: MMs02656593
Type: Neutral
Formula: C6H10N3+
SMILES:   [n+]1(cc(ncc1)N)CC
InChI:   InChI=1/C6H10N3/c1-2-9-4-3-8-6(7)5-9/h3-5H,2H2,1H3,(H2,7,8)/q+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=33.4522 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 124.167 g/mol  logS: 0.90243  SlogP: 0.2376  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0936842  Sterimol/B1: 2.09929  Sterimol/B2: 2.78785  Sterimol/B3: 3.40398
  Sterimol/B4: 5.06671  Sterimol/L: 10.1111 
 
 Surface and Volume Properties
  Accessible surface: 309.893  Positive charged surface: 260.644  Negative charged surface: 49.2489  Volume: 130
  Hydrophobic surface: 161.493  Hydrophilic surface: 148.4
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  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.