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ASINEX-ZINC00311360

 MMsINC code: MMs00116126
Type: Neutral
Formula: C14H12N2O2
SMILES:   O1C(=Cc2n(nc(c2C1=O)C)-c1ccccc1)C
InChI:   InChI=1/C14H12N2O2/c1-9-8-12-13(14(17)18-9)10(2)15-16(12)11-6-4-3-5-7-11/h3-8H,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=88.437 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 240.262 g/mol  logS: -3.40817  SlogP: 2.71192  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0474364  Sterimol/B1: 1.969  Sterimol/B2: 2.33693  Sterimol/B3: 3.12534
  Sterimol/B4: 9.05416  Sterimol/L: 12.8291 
 
 Surface and Volume Properties
  Accessible surface: 453.336  Positive charged surface: 239.669  Negative charged surface: 213.667  Volume: 228.25
  Hydrophobic surface: 384.784  Hydrophilic surface: 68.552
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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.