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PUBCHEM-ZINC05191789

 MMsINC code: MMs03222392
Type: Neutral
Formula: C4H6N2
SMILES:   N1C=CC=NC1
InChI:   InChI=1/C4H6N2/c1-2-5-4-6-3-1/h1-3,5H,4H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=12.87 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 82.106 g/mol  logS: 0.38829  SlogP: 0.1316  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.104041  Sterimol/B1: 2.36262  Sterimol/B2: 2.55567  Sterimol/B3: 2.8412
  Sterimol/B4: 4.26607  Sterimol/L: 7.56404 
 
 Surface and Volume Properties
  Accessible surface: 242.34  Positive charged surface: 177.842  Negative charged surface: 64.4979  Volume: 87
  Hydrophobic surface: 152.198  Hydrophilic surface: 90.142
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: no related molecules available.