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PUBCHEM-ZINC05283292

 MMsINC code: MMs03231669
Type: Neutral
Formula: C9H9N3
SMILES:   n1nn(c2c1cccc2)C(C)=C
InChI:   InChI=1/C9H9N3/c1-7(2)12-9-6-4-3-5-8(9)10-11-12/h3-6H,1H2,2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=43.3246 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 159.192 g/mol  logS: -1.61981  SlogP: 1.9219  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0130479  Sterimol/B1: 2.35969  Sterimol/B2: 2.38949  Sterimol/B3: 2.49785
  Sterimol/B4: 5.60536  Sterimol/L: 11.2922 
 
 Surface and Volume Properties
  Accessible surface: 343.084  Positive charged surface: 157.516  Negative charged surface: 185.568  Volume: 160.5
  Hydrophobic surface: 250.235  Hydrophilic surface: 92.849
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.