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ASINEX-ZINC00260348

 MMsINC code: MMs00101706
Type: Neutral
Formula: C8H9N3O2
SMILES:   o1c2cc([nH]c2cc1C)C(=O)NN
InChI:   InChI=1/C8H9N3O2/c1-4-2-5-7(13-4)3-6(10-5)8(12)11-9/h2-3,10H,9H2,1H3,(H,11,12)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=50.6657 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 179.179 g/mol  logS: -1.94059  SlogP: 0.67282  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00890199  Sterimol/B1: 2.19917  Sterimol/B2: 2.51827  Sterimol/B3: 3.44548
  Sterimol/B4: 4.12066  Sterimol/L: 13.2915 
 
 Surface and Volume Properties
  Accessible surface: 376.926  Positive charged surface: 218.022  Negative charged surface: 158.905  Volume: 159.25
  Hydrophobic surface: 204.193  Hydrophilic surface: 172.733
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.