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CHEMDIV-ZINC02944879

MMsINC code: MMs00896317

Type: Neutral
Formula: C17H16N2O3
SMILES:   O(CC)c1ccc(-n2c3c(nc2C)cc(cc3)C(O)=O)cc1
InChI:   InChI=1/C17H16N2O3/c1-3-22-14-7-5-13(6-8-14)19-11(2)18-15-10-12(17(20)21)4-9-16(15)19/h4-10H,3H2,1-2H3,(H,20,21)

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=77.9342 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 296.326 g/mol  logS: -3.86173  SlogP: 3.43082  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0420249  Sterimol/B1: 3.08306  Sterimol/B2: 3.34288  Sterimol/B3: 3.70595
  Sterimol/B4: 7.29607  Sterimol/L: 17.0486 
 
 Surface and Volume Properties
  Accessible surface: 547.835  Positive charged surface: 335.236  Negative charged surface: 212.599  Volume: 283.5
  Hydrophobic surface: 395.147  Hydrophilic surface: 152.688
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs00896318
CHEMDIV-ZINC02944879