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PUBCHEM-ZINC05332249

 MMsINC code: MMs03242237
Type: Neutral
Formula: C8H7N3
SMILES:   n1nc2c(cc1N)cccc2
InChI:   InChI=1/C8H7N3/c9-8-5-6-3-1-2-4-7(6)10-11-8/h1-5H,(H2,9,11)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=38.5778 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 145.165 g/mol  logS: -1.99838  SlogP: 1.212  Reactive groups: 0
 
 Topological Properties
  Globularity: 1.33126e-07  Sterimol/B1: 2.097  Sterimol/B2: 2.09861  Sterimol/B3: 2.93682
  Sterimol/B4: 4.8454  Sterimol/L: 10.7817 
 
 Surface and Volume Properties
  Accessible surface: 320.235  Positive charged surface: 170.565  Negative charged surface: 144.135  Volume: 139.625
  Hydrophobic surface: 194.766  Hydrophilic surface: 125.469
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.