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CHEMDIV-ZINC04035679

 MMsINC code: MMs00923856
Type: Neutral
Formula: C21H18N4O3
SMILES:   o1nc(cc1-c1ccccc1OC)C(=O)Nc1n(nc(c1)C)-c1ccccc1
InChI:   InChI=1/C21H18N4O3/c1-14-12-20(25(23-14)15-8-4-3-5-9-15)22-21(26)17-13-19(28-24-17)16-10-6-7-11-18(16)27-2/h3-13H,1-2H3,(H,22,26)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=141.043 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 374.4 g/mol  logS: -5.37826  SlogP: 4.09662  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0460799  Sterimol/B1: 2.13909  Sterimol/B2: 3.24256  Sterimol/B3: 4.21405
  Sterimol/B4: 10.0032  Sterimol/L: 17.4826 
 
 Surface and Volume Properties
  Accessible surface: 655.504  Positive charged surface: 378.684  Negative charged surface: 276.819  Volume: 351.5
  Hydrophobic surface: 577.392  Hydrophilic surface: 78.112
 
 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.