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CHEMBRIDGE-ZINC02875778

 MMsINC code: MMs00731780
Type: Neutral
Formula: C21H20F3N5O2
SMILES:   FC(F)(F)C1n2nc(cc2NC(C1)c1cc(OC)ccc1)C(=O)NCc1cccnc1
InChI:   InChI=1/C21H20F3N5O2/c1-31-15-6-2-5-14(8-15)16-9-18(21(22,23)24)29-19(27-16)10-17(28-29)20(30)26-12-13-4-3-7-25-11-13/h2-8,10-11,16,18,27H,9,12H2,1H3,(H,26,30)/t16-,18+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=83.4771 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 431.418 g/mol  logS: -3.88334  SlogP: 4.7543  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0370758  Sterimol/B1: 3.04011  Sterimol/B2: 4.69755  Sterimol/B3: 4.99051
  Sterimol/B4: 5.01363  Sterimol/L: 21.706 
 
 Surface and Volume Properties
  Accessible surface: 699.927  Positive charged surface: 429.235  Negative charged surface: 270.692  Volume: 375.5
  Hydrophobic surface: 495.948  Hydrophilic surface: 203.979
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.