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ENAMINE-ZINC01710946

 MMsINC code: MMs01243544
Type: Neutral
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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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=68.8023 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: 0.0122339  Sterimol/B1: 1.969  Sterimol/B2: 2.37303  Sterimol/B3: 2.37961
  Sterimol/B4: 7.57088  Sterimol/L: 14.3897 
 
 Surface and Volume Properties
  Accessible surface: 441.355  Positive charged surface: 334.268  Negative charged surface: 107.087  Volume: 197
  Hydrophobic surface: 298.762  Hydrophilic surface: 142.593
 
 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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Ions/Tautomers related molecules


MMs01243545
ENAMINE-ZINC01710946