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IBS-ZINC02348722

 MMsINC code: MMs01839672
Type: Neutral
Formula: C16H11F5N4O
SMILES:   Fc1cc(cc(F)c1)C1n2nc(nc2NC=2C1C(=O)CCC=2)C(F)(F)F
InChI:   InChI=1/C16H11F5N4O/c17-8-4-7(5-9(18)6-8)13-12-10(2-1-3-11(12)26)22-15-23-14(16(19,20)21)24-25(13)15/h2,4-6,12-13H,1,3H2,(H,22,23,24)/t12-,13-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=92.3758 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 370.281 g/mol  logS: -4.24254  SlogP: 3.86  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.16464  Sterimol/B1: 2.45168  Sterimol/B2: 3.54712  Sterimol/B3: 5.18995
  Sterimol/B4: 7.99838  Sterimol/L: 12.4475 
 
 Surface and Volume Properties
  Accessible surface: 527.602  Positive charged surface: 227.558  Negative charged surface: 300.044  Volume: 283
  Hydrophobic surface: 301.327  Hydrophilic surface: 226.275
 
 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.