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ASINEX-ZINC00275471

 MMsINC code: MMs00105835
Type: Neutral
Formula: C16H14N2O2
SMILES:   O(C)c1cc(-c2n[nH]c(c2)-c2ccccc2)c(O)cc1
InChI:   InChI=1/C16H14N2O2/c1-20-12-7-8-16(19)13(9-12)15-10-14(17-18-15)11-5-3-2-4-6-11/h2-10,19H,1H3,(H,17,18)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=79.349 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 266.3 g/mol  logS: -4.29971  SlogP: 3.4579  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00376255  Sterimol/B1: 2.35712  Sterimol/B2: 2.39135  Sterimol/B3: 3.31419
  Sterimol/B4: 5.08278  Sterimol/L: 17.2189 
 
 Surface and Volume Properties
  Accessible surface: 499.145  Positive charged surface: 303.506  Negative charged surface: 195.639  Volume: 257.375
  Hydrophobic surface: 393.011  Hydrophilic surface: 106.134
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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: no related molecules available.