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ENAMINE-ZINC01710946

 MMsINC code: MMs01243545
Type: Tautomer
Formula: C10H12N2O3
SMILES:   O(C)c1cc(ccc1OC)\C=N/NC=O
InChI:   InChI=1/C10H12N2O3/c1-14-9-4-3-8(5-10(9)15-2)6-11-12-7-13/h3-7H,1-2H3,(H,12,13)/b11-6-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=96.606 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 208.217 g/mol  logS: -1.76729  SlogP: 0.7837  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0380954  Sterimol/B1: 2.06336  Sterimol/B2: 2.48207  Sterimol/B3: 2.76014
  Sterimol/B4: 7.49314  Sterimol/L: 12.4304 
 
 Surface and Volume Properties
  Accessible surface: 416.798  Positive charged surface: 313.565  Negative charged surface: 103.233  Volume: 195.75
  Hydrophobic surface: 277.495  Hydrophilic surface: 139.303
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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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Parent related molecule:


MMs01243544
ENAMINE-ZINC01710946