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NCID-ZINC01857514

 MMsINC code: MMs02372547
Type: Neutral
Formula: C11H10N2O3
SMILES:   O(C)c1nc(OC)ncc1C#CC(=O)C=C
InChI:   InChI=1/C11H10N2O3/c1-4-9(14)6-5-8-7-12-11(16-3)13-10(8)15-2/h4,7H,1H2,2-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=26.6906 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 218.212 g/mol  logS: -3.03088  SlogP: 0.600408  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.00899254  Sterimol/B1: 2.24385  Sterimol/B2: 2.37465  Sterimol/B3: 2.37536
  Sterimol/B4: 7.2614  Sterimol/L: 15.7702 
 
 Surface and Volume Properties
  Accessible surface: 464.778  Positive charged surface: 325.754  Negative charged surface: 139.023  Volume: 208.5
  Hydrophobic surface: 334.535  Hydrophilic surface: 130.243
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: no related molecules available.