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CHEMBRIDGE-ZINC04947826

 MMsINC code: MMs00812523
Type: Neutral
Formula: C22H14N4O2
SMILES:   O=C/1Nc2c(cccc2)\C\1=N/c1ccccc1\N=C/1\c2c(NC\1=O)cccc2
InChI:   InChI=1/C22H14N4O2/c27-21-19(13-7-1-3-9-15(13)25-21)23-17-11-5-6-12-18(17)24-20-14-8-2-4-10-16(14)26-22(20)28/h1-12H,(H,23,25,27)(H,24,26,28)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=166 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 366.38 g/mol  logS: -6.53382  SlogP: 3.8324  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0763668  Sterimol/B1: 2.76799  Sterimol/B2: 3.69918  Sterimol/B3: 4.89956
  Sterimol/B4: 6.34389  Sterimol/L: 16.313 
 
 Surface and Volume Properties
  Accessible surface: 583.688  Positive charged surface: 321.534  Negative charged surface: 262.154  Volume: 331.375
  Hydrophobic surface: 390.011  Hydrophilic surface: 193.677
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.