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PUBCHEM-ZINC05839343

 MMsINC code: MMs03409824
Type: Neutral
Formula: C5H8N2
SMILES:   N1CC=CC=C1N
InChI:   InChI=1/C5H8N2/c6-5-3-1-2-4-7-5/h1-3,7H,4,6H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-2.5977 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 96.133 g/mol  logS: -0.33083  SlogP: -0.0541  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0624461  Sterimol/B1: 2.26471  Sterimol/B2: 2.48586  Sterimol/B3: 2.55964
  Sterimol/B4: 4.88096  Sterimol/L: 8.67232 
 
 Surface and Volume Properties
  Accessible surface: 267.342  Positive charged surface: 199.764  Negative charged surface: 67.578  Volume: 104.125
  Hydrophobic surface: 139.263  Hydrophilic surface: 128.079
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 0  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.