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CHEMBRIDGE-ZINC00039697

 MMsINC code: MMs00584382
Type: Neutral
Formula: C8H9N5
SMILES:   n1c(n(nc1N)-c1ccccc1)N
InChI:   InChI=1/C8H9N5/c9-7-11-8(10)13(12-7)6-4-2-1-3-5-6/h1-5H,(H4,9,10,11,12)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=31.6818 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 175.195 g/mol  logS: -2.34649  SlogP: 0.4317  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0325738  Sterimol/B1: 2.50913  Sterimol/B2: 2.62468  Sterimol/B3: 3.4506
  Sterimol/B4: 4.88982  Sterimol/L: 12.1979 
 
 Surface and Volume Properties
  Accessible surface: 365.789  Positive charged surface: 223.495  Negative charged surface: 142.294  Volume: 163.625
  Hydrophobic surface: 184.028  Hydrophilic surface: 181.761
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.