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MAYBRIDGE-ZINC02563873

 MMsINC code: MMs02159721
Type: Neutral
Formula: C7H7N3
SMILES:   n1c(C)c(ccc1N)C#N
InChI:   InChI=1/C7H7N3/c1-5-6(4-8)2-3-7(9)10-5/h2-3H,1H3,(H2,9,10)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=17.1756 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 133.154 g/mol  logS: -0.8232  SlogP: 0.843904  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0208723  Sterimol/B1: 2.09827  Sterimol/B2: 2.41326  Sterimol/B3: 2.51211
  Sterimol/B4: 5.69355  Sterimol/L: 10.1448 
 
 Surface and Volume Properties
  Accessible surface: 318.056  Positive charged surface: 192.306  Negative charged surface: 125.75  Volume: 133.875
  Hydrophobic surface: 159.492  Hydrophilic surface: 158.564
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs02159722
MAYBRIDGE-ZINC02563873