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PUBCHEM-ZINC06581244

 MMsINC code: MMs03807487
Type: Neutral
Formula: C7H5N5
SMILES:   N1=NN=NC1=Nc1ccccc1
InChI:   InChI=1/C7H5N5/c1-2-4-6(5-3-1)8-7-9-11-12-10-7/h1-5H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=48.982 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 159.152 g/mol  logS: -2.29204  SlogP: 2.5071  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0352951  Sterimol/B1: 2.62758  Sterimol/B2: 2.76481  Sterimol/B3: 3.4144
  Sterimol/B4: 4.43693  Sterimol/L: 11.1775 
 
 Surface and Volume Properties
  Accessible surface: 330.464  Positive charged surface: 118.294  Negative charged surface: 144.411  Volume: 141.125
  Hydrophobic surface: 261.798  Hydrophilic surface: 68.666
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  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.