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ASINEX-ZINC00414528

 MMsINC code: MMs00130545
Type: Neutral
Formula: C8H9N5
SMILES:   n1n(nnc1-c1ccccc1N)C
InChI:   InChI=1/C8H9N5/c1-13-11-8(10-12-13)6-4-2-3-5-7(6)9/h2-5H,9H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=54.3084 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 175.195 g/mol  logS: -1.63601  SlogP: 0.8185  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00892132  Sterimol/B1: 2.09839  Sterimol/B2: 2.51254  Sterimol/B3: 3.87742
  Sterimol/B4: 4.66076  Sterimol/L: 12.2762 
 
 Surface and Volume Properties
  Accessible surface: 368.448  Positive charged surface: 234.509  Negative charged surface: 133.939  Volume: 165
  Hydrophobic surface: 257.455  Hydrophilic surface: 110.993
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.