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CHEMDIV-ZINC06732760

 MMsINC code: MMs01004265
Type: Neutral
Formula: C21H18N4O3
SMILES:   o1cccc1C(=O)n1nc(nc1NCc1ccc(OC)cc1)-c1ccccc1
InChI:   InChI=1/C21H18N4O3/c1-27-17-11-9-15(10-12-17)14-22-21-23-19(16-6-3-2-4-7-16)24-25(21)20(26)18-8-5-13-28-18/h2-13H,14H2,1H3,(H,22,23,24)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=97.2678 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 374.4 g/mol  logS: -6.68631  SlogP: 4.1137  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0350347  Sterimol/B1: 2.58319  Sterimol/B2: 4.77766  Sterimol/B3: 6.43031
  Sterimol/B4: 7.98469  Sterimol/L: 18.9413 
 
 Surface and Volume Properties
  Accessible surface: 682.29  Positive charged surface: 407.192  Negative charged surface: 275.098  Volume: 356.125
  Hydrophobic surface: 590.464  Hydrophilic surface: 91.826
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.