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NCID-ZINC01691642

 MMsINC code: MMs02323653
Type: Neutral
Formula: C22H16N6O2
SMILES:   O=C(Nc1[nH]c2c(n1)cccc2)c1ccc(cc1)C(=O)Nc1[nH]c2c(n1)cccc2
InChI:   InChI=1/C22H16N6O2/c29-19(27-21-23-15-5-1-2-6-16(15)24-21)13-9-11-14(12-10-13)20(30)28-22-25-17-7-3-4-8-18(17)26-22/h1-12H,(H2,23,24,27,29)(H2,25,26,28,30)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=54.9205 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 396.41 g/mol  logS: -7.36774  SlogP: 3.9438  Reactive groups: 0
 
 Topological Properties
  Globularity: 1.44589e-07  Sterimol/B1: 2.09832  Sterimol/B2: 2.10336  Sterimol/B3: 4.17377
  Sterimol/B4: 4.62057  Sterimol/L: 23.7083 
 
 Surface and Volume Properties
  Accessible surface: 678.214  Positive charged surface: 362.998  Negative charged surface: 315.216  Volume: 359.25
  Hydrophobic surface: 482.883  Hydrophilic surface: 195.331
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  Hydrogen bond acceptors: 6  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.