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CHEMBRIDGE-ZINC02856890

 MMsINC code: MMs00727705
Type: Neutral
Formula: C21H17FN4O3
SMILES:   Fc1ccc(cc1)CNc1nc(nn1C(=O)c1ccc(OC)cc1)-c1occc1
InChI:   InChI=1/C21H17FN4O3/c1-28-17-10-6-15(7-11-17)20(27)26-21(23-13-14-4-8-16(22)9-5-14)24-19(25-26)18-3-2-12-29-18/h2-12H,13H2,1H3,(H,23,24,25)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=117.038 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 392.39 g/mol  logS: -6.79717  SlogP: 4.2528  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0329172  Sterimol/B1: 3.58459  Sterimol/B2: 3.65093  Sterimol/B3: 3.92735
  Sterimol/B4: 10.5344  Sterimol/L: 18.608 
 
 Surface and Volume Properties
  Accessible surface: 671.388  Positive charged surface: 374.582  Negative charged surface: 296.806  Volume: 356
  Hydrophobic surface: 570.18  Hydrophilic surface: 101.208
 
 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.