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PUBCHEM-ZINC06922998

MMsINC code: MMs03903312

Type: Neutral
Formula: C21H21N5O3
SMILES:   O(C)c1cc(OC)c(OC)cc1\C=N\Nc1ncnc2c1n(c1c2cccc1)C
InChI:   InChI=1/C21H21N5O3/c1-26-15-8-6-5-7-14(15)19-20(26)21(23-12-22-19)25-24-11-13-9-17(28-3)18(29-4)10-16(13)27-2/h5-12H,1-4H3,(H,22,23,25)/b24-11+

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=128.046 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 391.431 g/mol  logS: -4.37156  SlogP: 3.9525  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00680986  Sterimol/B1: 2.53633  Sterimol/B2: 2.5913  Sterimol/B3: 3.60965
  Sterimol/B4: 7.57721  Sterimol/L: 20.0145 
 
 Surface and Volume Properties
  Accessible surface: 668.002  Positive charged surface: 519.216  Negative charged surface: 143.782  Volume: 371.625
  Hydrophobic surface: 552.776  Hydrophilic surface: 115.226
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.