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CHEMBRIDGE-ZINC00247032

 MMsINC code: MMs00598117
Type: Neutral
Formula: C6H8N3+
SMILES:   [n+]1(ccn(c1)CC#N)C
InChI:   InChI=1/C6H8N3/c1-8-4-5-9(6-8)3-2-7/h4-6H,3H2,1H3/q+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=27.0732 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 122.151 g/mol  logS: -0.1301  SlogP: 0.461784  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.105558  Sterimol/B1: 2.70349  Sterimol/B2: 2.71529  Sterimol/B3: 3.64463
  Sterimol/B4: 4.34272  Sterimol/L: 10.0505 
 
 Surface and Volume Properties
  Accessible surface: 316.544  Positive charged surface: 267.38  Negative charged surface: 49.1638  Volume: 127.875
  Hydrophobic surface: 149.749  Hydrophilic surface: 166.795
 
 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.