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IBS-ZINC05208182

 MMsINC code: MMs01930895
Type: Neutral
Formula: C21H20N6O3
SMILES:   O(Cc1ccccc1)c1ccc(cc1)\C=N\Nc1nc2N(C)C(=O)NC(=O)c2n1C
InChI:   InChI=1/C21H20N6O3/c1-26-17-18(27(2)21(29)24-19(17)28)23-20(26)25-22-12-14-8-10-16(11-9-14)30-13-15-6-4-3-5-7-15/h3-12H,13H2,1-2H3,(H,23,25)(H,24,28,29)/b22-12+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=45.7579 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 404.43 g/mol  logS: -4.83637  SlogP: 3.3703  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0179678  Sterimol/B1: 3.0347  Sterimol/B2: 3.61642  Sterimol/B3: 3.62013
  Sterimol/B4: 8.3489  Sterimol/L: 21.6791 
 
 Surface and Volume Properties
  Accessible surface: 708.899  Positive charged surface: 468.927  Negative charged surface: 239.972  Volume: 376.125
  Hydrophobic surface: 513.201  Hydrophilic surface: 195.698
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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.