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CHEMSTAR-ZINC01229139

 MMsINC code: MMs01077984
Type: Neutral
Formula: C22H20N6O2
SMILES:   O=C(Nc1ccccc1)N\N=C\c1ccc(cc1)\C=N\NC(=O)Nc1ccccc1
InChI:   InChI=1/C22H20N6O2/c29-21(25-19-7-3-1-4-8-19)27-23-15-17-11-13-18(14-12-17)16-24-28-22(30)26-20-9-5-2-6-10-20/h1-16H,(H2,25,27,29)(H2,26,28,30)/b23-15+,24-16+

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Potential Energy
Epot(MMFF94)=103.873 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 400.442 g/mol  logS: -5.48578  SlogP: 3.9978  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0114899  Sterimol/B1: 2.41807  Sterimol/B2: 2.78029  Sterimol/B3: 2.88352
  Sterimol/B4: 10.6916  Sterimol/L: 19.7927 
 
 Surface and Volume Properties
  Accessible surface: 733.663  Positive charged surface: 426.711  Negative charged surface: 306.952  Volume: 382.5
  Hydrophobic surface: 538.713  Hydrophilic surface: 194.95
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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.