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NCID-ZINC00389555

 MMsINC code: MMs02214652
Type: Neutral
Formula: C8H6N2
SMILES:   n1nccc2c1cccc2
InChI:   InChI=1/C8H6N2/c1-2-4-8-7(3-1)5-6-9-10-8/h1-6H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=38.6654 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 130.15 g/mol  logS: -1.96624  SlogP: 1.6298  Reactive groups: 0
 
 Topological Properties
  Globularity: 2.19046e-07  Sterimol/B1: 2.097  Sterimol/B2: 2.09891  Sterimol/B3: 2.97036
  Sterimol/B4: 4.83636  Sterimol/L: 9.97905 
 
 Surface and Volume Properties
  Accessible surface: 299.196  Positive charged surface: 157.514  Negative charged surface: 136.146  Volume: 128.5
  Hydrophobic surface: 248.796  Hydrophilic surface: 50.4
 
 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.