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KEYORGANICS-ZINC01387208

 MMsINC code: MMs02097059
Type: Neutral
Formula: C6H4N2
SMILES:   n1cc(cnc1)C#C
InChI:   InChI=1/C6H4N2/c1-2-6-3-7-5-8-4-6/h1,3-5H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=17.9836 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 104.112 g/mol  logS: -1.17995  SlogP: 0.457908  Reactive groups: 0
 
 Topological Properties
  Globularity: 1.06843e-06  Sterimol/B1: 2.09707  Sterimol/B2: 2.10064  Sterimol/B3: 3.63343
  Sterimol/B4: 3.63406  Sterimol/L: 10.3848 
 
 Surface and Volume Properties
  Accessible surface: 278.43  Positive charged surface: 169.61  Negative charged surface: 108.82  Volume: 110
  Hydrophobic surface: 213.158  Hydrophilic surface: 65.272
 
 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.