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COMGENEX-ZINC04172494

 MMsINC code: MMs01130019
Type: Neutral
Formula: C21H17F3N4O2
SMILES:   Fc1cc(NC(=O)N2CC3=C(N=C(NC3=O)Cc3cc(F)ccc3)CC2)ccc1F
InChI:   InChI=1/C21H17F3N4O2/c22-13-3-1-2-12(8-13)9-19-26-18-6-7-28(11-15(18)20(29)27-19)21(30)25-14-4-5-16(23)17(24)10-14/h1-5,8,10H,6-7,9,11H2,(H,25,30)(H,26,27,29)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=46.6532 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 414.387 g/mol  logS: -5.45172  SlogP: 3.36657  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0695581  Sterimol/B1: 2.44932  Sterimol/B2: 3.08628  Sterimol/B3: 5.92946
  Sterimol/B4: 6.75573  Sterimol/L: 18.5014 
 
 Surface and Volume Properties
  Accessible surface: 646.31  Positive charged surface: 370.173  Negative charged surface: 276.137  Volume: 353.875
  Hydrophobic surface: 534.582  Hydrophilic surface: 111.728
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.