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CHEMDIV-ZINC04880754

 MMsINC code: MMs00960198
Type: Neutral
Formula: C21H17FN4O3
SMILES:   Fc1ccc(cc1)Cn1ncc(NC(=O)c2noc(c2)-c2ccc(OC)cc2)c1
InChI:   InChI=1/C21H17FN4O3/c1-28-18-8-4-15(5-9-18)20-10-19(25-29-20)21(27)24-17-11-23-26(13-17)12-14-2-6-16(22)7-3-14/h2-11,13H,12H2,1H3,(H,24,27)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=108.713 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 392.39 g/mol  logS: -4.99263  SlogP: 4.2528  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0259781  Sterimol/B1: 2.67847  Sterimol/B2: 3.71002  Sterimol/B3: 4.33387
  Sterimol/B4: 5.6079  Sterimol/L: 22.5324 
 
 Surface and Volume Properties
  Accessible surface: 682.021  Positive charged surface: 407.127  Negative charged surface: 274.894  Volume: 358
  Hydrophobic surface: 557.142  Hydrophilic surface: 124.879
 
 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.