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IBS-ZINC00558604

 MMsINC code: MMs01755270
Type: Neutral
Formula: C17H16N2O3
SMILES:   o1c2c(nc1-c1cc(NC(=O)CC)ccc1)cc(OC)cc2
InChI:   InChI=1/C17H16N2O3/c1-3-16(20)18-12-6-4-5-11(9-12)17-19-14-10-13(21-2)7-8-15(14)22-17/h4-10H,3H2,1-2H3,(H,18,20)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=70.0228 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 296.326 g/mol  logS: -5.16215  SlogP: 3.8519  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0113569  Sterimol/B1: 2.15838  Sterimol/B2: 2.56377  Sterimol/B3: 3.20872
  Sterimol/B4: 9.12215  Sterimol/L: 17.4651 
 
 Surface and Volume Properties
  Accessible surface: 564.553  Positive charged surface: 379.737  Negative charged surface: 184.816  Volume: 283.25
  Hydrophobic surface: 449.833  Hydrophilic surface: 114.72
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.