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CHEMDIV-ZINC03629406

 MMsINC code: MMs00912155
Type: Neutral
Formula: C21H17F3N6O3
SMILES:   FC(F)(F)C=1n2nc(cc2N=C(C=1)c1cc2OCOc2cc1)C(=O)NCCCn1ccnc1
InChI:   InChI=1/C21H17F3N6O3/c22-21(23,24)18-9-14(13-2-3-16-17(8-13)33-12-32-16)27-19-10-15(28-30(18)19)20(31)26-4-1-6-29-7-5-25-11-29/h2-3,5,7-11H,1,4,6,12H2,(H,26,31)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=83.6987 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 458.4 g/mol  logS: -4.80142  SlogP: 3.8523  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0127402  Sterimol/B1: 3.43642  Sterimol/B2: 3.77618  Sterimol/B3: 4.14037
  Sterimol/B4: 6.0229  Sterimol/L: 23.0956 
 
 Surface and Volume Properties
  Accessible surface: 714.4  Positive charged surface: 414.426  Negative charged surface: 299.974  Volume: 382.75
  Hydrophobic surface: 446.578  Hydrophilic surface: 267.822
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  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: 0
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Ions/Tautomers related molecules: no related molecules available.