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PUBCHEM-ZINC05322507

 MMsINC code: MMs03239766
Type: Neutral
Formula: C9H8N6
SMILES:   n12ncnc1N=C(C=C2n1ccnc1)C
InChI:   InChI=1/C9H8N6/c1-7-4-8(14-3-2-10-6-14)15-9(13-7)11-5-12-15/h2-6H,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=64.6236 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 200.205 g/mol  logS: -2.01087  SlogP: 0.74459  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0953366  Sterimol/B1: 2.4181  Sterimol/B2: 3.27913  Sterimol/B3: 3.3714
  Sterimol/B4: 7.65389  Sterimol/L: 11.3495 
 
 Surface and Volume Properties
  Accessible surface: 391.084  Positive charged surface: 271.476  Negative charged surface: 119.607  Volume: 182.5
  Hydrophobic surface: 245.697  Hydrophilic surface: 145.387
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.