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NCID-ZINC00394845

 MMsINC code: MMs02215321
Type: Neutral
Formula: C6H8N2
SMILES:   n1ccn(C=C)c1C
InChI:   InChI=1/C6H8N2/c1-3-8-5-4-7-6(8)2/h3-5H,1H2,2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=20.0016 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 108.144 g/mol  logS: -0.13838  SlogP: 1.29202  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0308962  Sterimol/B1: 2.10023  Sterimol/B2: 2.48461  Sterimol/B3: 2.51201
  Sterimol/B4: 5.783  Sterimol/L: 8.88918 
 
 Surface and Volume Properties
  Accessible surface: 292.087  Positive charged surface: 177.541  Negative charged surface: 114.546  Volume: 118.25
  Hydrophobic surface: 216.799  Hydrophilic surface: 75.288
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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


MMs02215322
NCID-ZINC00394845