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PUBCHEM-ZINC06474339

 MMsINC code: MMs03754309
Type: Neutral
Formula: C7H9N3O
SMILES:   ON\C(=N\N)\c1ccccc1
InChI:   InChI=1/C7H9N3O/c8-9-7(10-11)6-4-2-1-3-5-6/h1-5,11H,8H2,(H,9,10)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=83.9576 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 151.169 g/mol  logS: -1.62108  SlogP: 0.2857  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00293637  Sterimol/B1: 2.10689  Sterimol/B2: 2.16908  Sterimol/B3: 3.61315
  Sterimol/B4: 3.69973  Sterimol/L: 10.8375 
 
 Surface and Volume Properties
  Accessible surface: 336.625  Positive charged surface: 206.851  Negative charged surface: 129.774  Volume: 144
  Hydrophobic surface: 186.035  Hydrophilic surface: 150.59
 
 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.