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CHEMBLOCK-ZINC00139950

 MMsINC code: MMs00501298
Type: Neutral
Formula: C10H10N2O2
SMILES:   O(C)c1ccccc1-c1[nH]nc(O)c1
InChI:   InChI=1/C10H10N2O2/c1-14-9-5-3-2-4-7(9)8-6-10(13)12-11-8/h2-6H,1H3,(H2,11,12,13)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=44.2862 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 190.202 g/mol  logS: -2.21579  SlogP: 1.7909  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0411717  Sterimol/B1: 2.38565  Sterimol/B2: 2.54695  Sterimol/B3: 3.02551
  Sterimol/B4: 7.41707  Sterimol/L: 11.6537 
 
 Surface and Volume Properties
  Accessible surface: 390.85  Positive charged surface: 251.22  Negative charged surface: 139.63  Volume: 179.5
  Hydrophobic surface: 262.365  Hydrophilic surface: 128.485
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs00501299
CHEMBLOCK-ZINC00139950