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ENAMINE-ZINC00392293

 MMsINC code: MMs01229711
Type: Neutral
Formula: C8H8N4
SMILES:   n1nc(N)c2c(cccc2)c1N
InChI:   InChI=1/C8H8N4/c9-7-5-3-1-2-4-6(5)8(10)12-11-7/h1-4H,(H2,9,11)(H2,10,12)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=56.3964 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 160.18 g/mol  logS: -2.06172  SlogP: 0.7942  Reactive groups: 0
 
 Topological Properties
  Globularity: 2.03368e-07  Sterimol/B1: 2.097  Sterimol/B2: 2.09838  Sterimol/B3: 2.42508
  Sterimol/B4: 6.60803  Sterimol/L: 9.39757 
 
 Surface and Volume Properties
  Accessible surface: 328.449  Positive charged surface: 184.003  Negative charged surface: 133.375  Volume: 147.75
  Hydrophobic surface: 148.401  Hydrophilic surface: 180.048
 
 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.