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NCID-ZINC01585246

 MMsINC code: MMs02241652
Type: Neutral
Formula: C8H7N5
SMILES:   n1nc(nnc1-c1ccccc1)N
InChI:   InChI=1/C8H7N5/c9-8-12-10-7(11-13-8)6-4-2-1-3-5-6/h1-5H,(H2,9,12,13)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=54.9727 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 173.179 g/mol  logS: -2.81056  SlogP: 0.5158  Reactive groups: 0
 
 Topological Properties
  Globularity: 2.11507e-07  Sterimol/B1: 2.097  Sterimol/B2: 2.09941  Sterimol/B3: 3.62739
  Sterimol/B4: 3.62754  Sterimol/L: 12.7653 
 
 Surface and Volume Properties
  Accessible surface: 353.752  Positive charged surface: 176.986  Negative charged surface: 171.23  Volume: 156.5
  Hydrophobic surface: 191.353  Hydrophilic surface: 162.399
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.