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ASINEX-ZINC00301867

 MMsINC code: MMs00114041
Type: Neutral
Formula: C18H16N2O2
SMILES:   Oc1n(nc(C)c1C(=O)c1ccccc1C)-c1ccccc1
InChI:   InChI=1/C18H16N2O2/c1-12-8-6-7-11-15(12)17(21)16-13(2)19-20(18(16)22)14-9-4-3-5-10-14/h3-11,22H,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=115.503 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 292.338 g/mol  logS: -4.34822  SlogP: 3.42574  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.119727  Sterimol/B1: 2.16472  Sterimol/B2: 4.66459  Sterimol/B3: 5.20401
  Sterimol/B4: 6.23834  Sterimol/L: 15.4493 
 
 Surface and Volume Properties
  Accessible surface: 543.369  Positive charged surface: 297.251  Negative charged surface: 246.118  Volume: 287.25
  Hydrophobic surface: 477.108  Hydrophilic surface: 66.261
 
 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.