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CHEMBLOCK-ZINC03619737

 MMsINC code: MMs00538148
Type: Neutral
Formula: C17H16F3N5O3
SMILES:   FC(F)(F)c1nc(n(n1)C(=O)CCCCCN1C(=O)c2c(cccc2)C1=O)N
InChI:   InChI=1/C17H16F3N5O3/c18-17(19,20)15-22-16(21)25(23-15)12(26)8-2-1-5-9-24-13(27)10-6-3-4-7-11(10)14(24)28/h3-4,6-7H,1-2,5,8-9H2,(H2,21,22,23)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=90.8234 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 395.341 g/mol  logS: -4.30711  SlogP: 2.6874  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0360995  Sterimol/B1: 3.3083  Sterimol/B2: 4.03933  Sterimol/B3: 4.68718
  Sterimol/B4: 4.82142  Sterimol/L: 20.8299 
 
 Surface and Volume Properties
  Accessible surface: 641.93  Positive charged surface: 334.93  Negative charged surface: 307  Volume: 325.625
  Hydrophobic surface: 317.016  Hydrophilic surface: 324.914
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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.