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PUBCHEM-ZINC01729947

 MMsINC code: MMs02819367
Type: Neutral
Formula: C8H6N6
SMILES:   n1c(N)c2cc(cnc2nc1N)C#N
InChI:   InChI=1/C8H6N6/c9-2-4-1-5-6(10)13-8(11)14-7(5)12-3-4/h1,3H,(H4,10,11,12,13,14)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-1.66066 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 186.178 g/mol  logS: -2.81903  SlogP: 0.060884  Reactive groups: 0
 
 Topological Properties
  Globularity: 1.61684e-07  Sterimol/B1: 2.09727  Sterimol/B2: 2.09825  Sterimol/B3: 3.88003
  Sterimol/B4: 4.60997  Sterimol/L: 12.662 
 
 Surface and Volume Properties
  Accessible surface: 360.648  Positive charged surface: 231.272  Negative charged surface: 123.841  Volume: 162.625
  Hydrophobic surface: 77.6907  Hydrophilic surface: 282.9573
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.