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PUBCHEM-ZINC06535778

 MMsINC code: MMs03786789
Type: Neutral
Formula: C8H8N4
SMILES:   n1n(ncc1N)-c1ccccc1
InChI:   InChI=1/C8H8N4/c9-8-6-10-12(11-8)7-4-2-1-3-5-7/h1-6H,(H2,9,11)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=32.1315 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 160.18 g/mol  logS: -1.09119  SlogP: 0.8495  Reactive groups: 0
 
 Topological Properties
  Globularity: 2.94961e-07  Sterimol/B1: 2.097  Sterimol/B2: 2.0987  Sterimol/B3: 3.5814
  Sterimol/B4: 3.93822  Sterimol/L: 12.1973 
 
 Surface and Volume Properties
  Accessible surface: 355.872  Positive charged surface: 217.371  Negative charged surface: 138.501  Volume: 154.375
  Hydrophobic surface: 245.704  Hydrophilic surface: 110.168
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.