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ASINEX-ZINC00260052

 MMsINC code: MMs00101643
Type: Neutral
Formula: C16H12N2O3
SMILES:   o1cccc1C(=O)NNC(=O)c1c2c(ccc1)cccc2
InChI:   InChI=1/C16H12N2O3/c19-15(17-18-16(20)14-9-4-10-21-14)13-8-3-6-11-5-1-2-7-12(11)13/h1-10H,(H,17,19)(H,18,20)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=90.2517 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 280.283 g/mol  logS: -5.21285  SlogP: 2.5076  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.000373157  Sterimol/B1: 2.12263  Sterimol/B2: 2.25059  Sterimol/B3: 3.20454
  Sterimol/B4: 6.82186  Sterimol/L: 16.9446 
 
 Surface and Volume Properties
  Accessible surface: 512.554  Positive charged surface: 244.781  Negative charged surface: 256.702  Volume: 258.25
  Hydrophobic surface: 406.714  Hydrophilic surface: 105.84
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.