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ENAMINE-ZINC01796963

 MMsINC code: MMs01244482
Type: Neutral
Formula: C9H8N2O2
SMILES:   Oc1ccccc1-c1[nH]nc(O)c1
InChI:   InChI=1/C9H8N2O2/c12-8-4-2-1-3-6(8)7-5-9(13)11-10-7/h1-5,12H,(H2,10,11,13)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=33.4807 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 176.175 g/mol  logS: -1.80346  SlogP: 1.4879  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0411591  Sterimol/B1: 2.48496  Sterimol/B2: 2.57221  Sterimol/B3: 2.71551
  Sterimol/B4: 5.61735  Sterimol/L: 11.9392 
 
 Surface and Volume Properties
  Accessible surface: 363.701  Positive charged surface: 206.884  Negative charged surface: 156.817  Volume: 162.875
  Hydrophobic surface: 193.306  Hydrophilic surface: 170.395
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  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


MMs01244483
ENAMINE-ZINC01796963