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ASINEX-ZINC00265966

 MMsINC code: MMs00103018
Type: Neutral
Formula: C18H14N2O3
SMILES:   O1CCN(CC1)c1c2c3c(onc3cc1)-c1c(cccc1)C2=O
InChI:   InChI=1/C18H14N2O3/c21-17-11-3-1-2-4-12(11)18-15-13(19-23-18)5-6-14(16(15)17)20-7-9-22-10-8-20/h1-6H,7-10H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=186.218 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 306.321 g/mol  logS: -4.91929  SlogP: 2.8758  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0757433  Sterimol/B1: 3.57189  Sterimol/B2: 3.58168  Sterimol/B3: 3.60289
  Sterimol/B4: 6.76795  Sterimol/L: 14.0979 
 
 Surface and Volume Properties
  Accessible surface: 501.517  Positive charged surface: 321.019  Negative charged surface: 174.963  Volume: 277.375
  Hydrophobic surface: 413.674  Hydrophilic surface: 87.843
 
 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.