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PUBCHEM-ZINC00392300

 MMsINC code: MMs02672129
Type: Neutral
Formula: C6H10N3+
SMILES:   [n+]1(cccnc1N)CC
InChI:   InChI=1/C6H9N3/c1-2-9-5-3-4-8-6(9)7/h3-5,7H,2H2,1H3/p+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=8.35855 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 124.167 g/mol  logS: -0.80719  SlogP: 0.2376  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.114457  Sterimol/B1: 2.07981  Sterimol/B2: 3.08411  Sterimol/B3: 3.38504
  Sterimol/B4: 4.90311  Sterimol/L: 9.79924 
 
 Surface and Volume Properties
  Accessible surface: 304.827  Positive charged surface: 241.505  Negative charged surface: 63.3219  Volume: 129.375
  Hydrophobic surface: 185.203  Hydrophilic surface: 119.624
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 2
  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.