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PUBCHEM-ZINC06091848

 MMsINC code: MMs03537915
Type: Neutral
Formula: C8H10N2O2
SMILES:   Oc1cc(ccc1O)CC(N)=N
InChI:   InChI=1/C8H10N2O2/c9-8(10)4-5-1-2-6(11)7(12)3-5/h1-3,11-12H,4H2,(H3,9,10)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=37.2318 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 166.18 g/mol  logS: -1.17533  SlogP: 0.57624  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.094013  Sterimol/B1: 2.60474  Sterimol/B2: 2.61547  Sterimol/B3: 3.81417
  Sterimol/B4: 5.13952  Sterimol/L: 11.4975 
 
 Surface and Volume Properties
  Accessible surface: 356.117  Positive charged surface: 237.097  Negative charged surface: 119.019  Volume: 155.75
  Hydrophobic surface: 147.622  Hydrophilic surface: 208.495
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 3  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


MMs03537916
PUBCHEM-ZINC06091848