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CHEMDIV-ZINC04034537

 MMsINC code: MMs00923250
Type: Neutral
Formula: C21H17FN4O2
SMILES:   Fc1ccc(cc1)-c1onc(c1)C(=O)Nc1nn(cc1)Cc1ccc(cc1)C
InChI:   InChI=1/C21H17FN4O2/c1-14-2-4-15(5-3-14)13-26-11-10-20(24-26)23-21(27)18-12-19(28-25-18)16-6-8-17(22)9-7-16/h2-12H,13H2,1H3,(H,23,24,27)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=83.922 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 376.391 g/mol  logS: -5.72743  SlogP: 4.55262  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0321715  Sterimol/B1: 2.33229  Sterimol/B2: 2.83666  Sterimol/B3: 4.70081
  Sterimol/B4: 8.23029  Sterimol/L: 21.1625 
 
 Surface and Volume Properties
  Accessible surface: 661.611  Positive charged surface: 355.126  Negative charged surface: 306.485  Volume: 347
  Hydrophobic surface: 530.878  Hydrophilic surface: 130.733
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.