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PUBCHEM-ZINC00335273

 MMsINC code: MMs02657621
Type: Neutral
Formula: C8H9N3
SMILES:   n1n(N)c(c2c1cccc2)C
InChI:   InChI=1/C8H9N3/c1-6-7-4-2-3-5-8(7)10-11(6)9/h2-5H,9H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=14.9692 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 147.181 g/mol  logS: -1.96092  SlogP: 1.05852  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0255779  Sterimol/B1: 2.08986  Sterimol/B2: 2.28826  Sterimol/B3: 2.51016
  Sterimol/B4: 5.56622  Sterimol/L: 10.3695 
 
 Surface and Volume Properties
  Accessible surface: 335.441  Positive charged surface: 201.646  Negative charged surface: 127.867  Volume: 147.625
  Hydrophobic surface: 231.424  Hydrophilic surface: 104.017
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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.