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KEYORGANICS-ZINC01392530

 MMsINC code: MMs02100739
Type: Neutral
Formula: C21H15F3N4O2
SMILES:   FC(F)(F)c1cc(N2N=C(C(=O)C=C2)c2nn(cc2)-c2ccc(OC)cc2)ccc1
InChI:   InChI=1/C21H15F3N4O2/c1-30-17-7-5-15(6-8-17)27-11-9-18(25-27)20-19(29)10-12-28(26-20)16-4-2-3-14(13-16)21(22,23)24/h2-13H,1H3

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Potential Energy
Epot(MMFF94)=142.517 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 412.371 g/mol  logS: -5.54781  SlogP: 4.5183  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.00386135  Sterimol/B1: 2.39792  Sterimol/B2: 2.88482  Sterimol/B3: 4.29734
  Sterimol/B4: 6.74887  Sterimol/L: 20.4974 
 
 Surface and Volume Properties
  Accessible surface: 646.992  Positive charged surface: 293.01  Negative charged surface: 353.982  Volume: 352.125
  Hydrophobic surface: 448.97  Hydrophilic surface: 198.022
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.