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PUBCHEM-ZINC05487491

 MMsINC code: MMs03283561
Type: Neutral
Formula: C9H9N3O
SMILES:   OC(c1ccccc1)c1[nH]ncn1
InChI:   InChI=1/C9H9N3O/c13-8(9-10-6-11-12-9)7-4-2-1-3-5-7/h1-6,8,13H,(H,10,11,12)/t8-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=44.7207 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 175.191 g/mol  logS: -1.35412  SlogP: 0.9819  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.197146  Sterimol/B1: 2.58883  Sterimol/B2: 3.62185  Sterimol/B3: 3.79772
  Sterimol/B4: 4.23724  Sterimol/L: 11.0845 
 
 Surface and Volume Properties
  Accessible surface: 364.01  Positive charged surface: 219.912  Negative charged surface: 144.098  Volume: 165.875
  Hydrophobic surface: 221.699  Hydrophilic surface: 142.311
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.