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COMGENEX-ZINC04751845

 MMsINC code: MMs01156850
Type: Neutral
Formula: C21H17F3N4O2
SMILES:   Fc1cc(F)ccc1NC(=O)N1CC2=C(N=C(NC2=O)Cc2ccc(F)cc2)CC1
InChI:   InChI=1/C21H17F3N4O2/c22-13-3-1-12(2-4-13)9-19-25-17-7-8-28(11-15(17)20(29)27-19)21(30)26-18-6-5-14(23)10-16(18)24/h1-6,10H,7-9,11H2,(H,26,30)(H,25,27,29)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=50.2669 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: 0.0664315  Sterimol/B1: 2.49578  Sterimol/B2: 4.518  Sterimol/B3: 5.64446
  Sterimol/B4: 5.87748  Sterimol/L: 18.4492 
 
 Surface and Volume Properties
  Accessible surface: 643.446  Positive charged surface: 373.025  Negative charged surface: 270.421  Volume: 352.5
  Hydrophobic surface: 533.976  Hydrophilic surface: 109.47
 
 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.