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PUBCHEM-ZINC00000936

 MMsINC code: MMs02625296
Type: Neutral
Formula: C6H9N3
SMILES:   n1ccncc1N(C)C
InChI:   InChI=1/C6H9N3/c1-9(2)6-5-7-3-4-8-6/h3-5H,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=47.8886 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 123.159 g/mol  logS: 0.89273  SlogP: 0.5426  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.039894  Sterimol/B1: 2.24662  Sterimol/B2: 2.50214  Sterimol/B3: 2.55759
  Sterimol/B4: 4.59132  Sterimol/L: 9.86842 
 
 Surface and Volume Properties
  Accessible surface: 307.204  Positive charged surface: 284.069  Negative charged surface: 23.1352  Volume: 129.125
  Hydrophobic surface: 275.212  Hydrophilic surface: 31.992
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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.