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MAYBRIDGE-ZINC00173394

 MMsINC code: MMs02147110
Type: Neutral
Formula: C9H9N3
SMILES:   n1nn(c(c1)C)-c1ccccc1
InChI:   InChI=1/C9H9N3/c1-8-7-10-11-12(8)9-5-3-2-4-6-9/h2-7H,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=47.1044 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 159.192 g/mol  logS: -1.37244  SlogP: 1.57572  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0648964  Sterimol/B1: 2.13525  Sterimol/B2: 2.33337  Sterimol/B3: 3.28744
  Sterimol/B4: 5.2381  Sterimol/L: 11.2097 
 
 Surface and Volume Properties
  Accessible surface: 346.985  Positive charged surface: 187.148  Negative charged surface: 159.837  Volume: 159.125
  Hydrophobic surface: 292.223  Hydrophilic surface: 54.762
 
 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.