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IBS-ZINC02208820

 MMsINC code: MMs01803417
Type: Neutral
Formula: C18H15F5N4O
SMILES:   Fc1cc(cc(F)c1)C1n2nc(nc2NC=2C1C(=O)CC(C=2)(C)C)C(F)(F)F
InChI:   InChI=1/C18H15F5N4O/c1-17(2)6-11-13(12(28)7-17)14(8-3-9(19)5-10(20)4-8)27-16(24-11)25-15(26-27)18(21,22)23/h3-6,13-14H,7H2,1-2H3,(H,24,25,26)/t13-,14-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=104.334 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 398.335 g/mol  logS: -5.27298  SlogP: 4.4961  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.139383  Sterimol/B1: 2.80823  Sterimol/B2: 4.836  Sterimol/B3: 5.22225
  Sterimol/B4: 6.61605  Sterimol/L: 13.386 
 
 Surface and Volume Properties
  Accessible surface: 573.045  Positive charged surface: 258.76  Negative charged surface: 314.285  Volume: 315.875
  Hydrophobic surface: 324.079  Hydrophilic surface: 248.966
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.