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CHEMBLOCK-ZINC04171041

 MMsINC code: MMs00544633
Type: Neutral
Formula: C21H19N5O3
SMILES:   O1c2[nH]nc(c2C(C(C#N)=C1N)c1cccc(OC)c1OCC)-c1ncccc1
InChI:   InChI=1/C21H19N5O3/c1-3-28-19-12(7-6-9-15(19)27-2)16-13(11-22)20(23)29-21-17(16)18(25-26-21)14-8-4-5-10-24-14/h4-10,16H,3,23H2,1-2H3,(H,25,26)/t16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=133.903 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 389.415 g/mol  logS: -4.56856  SlogP: 3.09718  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.344076  Sterimol/B1: 2.42924  Sterimol/B2: 4.16213  Sterimol/B3: 7.0327
  Sterimol/B4: 8.02967  Sterimol/L: 13.505 
 
 Surface and Volume Properties
  Accessible surface: 586.864  Positive charged surface: 394.481  Negative charged surface: 192.384  Volume: 356.75
  Hydrophobic surface: 389.844  Hydrophilic surface: 197.02
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.