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IBS-ZINC02405011

 MMsINC code: MMs01853205
Type: Neutral
Formula: C28H19ClFN5O
SMILES:   Clc1cc2c(nc(nc2-c2ccccc2)Nc2nc3CC(CC(=O)c3cn2)c2ccc(F)cc2)cc
1
InChI:   InChI=1/C28H19ClFN5O/c29-19-8-11-23-21(14-19)26(17-4-2-1-3-5-17)34-28(32-23)35-27-31-15-22-24(33-27)12-18(13-25(22)36)16-6-9-20(30)10-7-16/h1-11,14-15,18H,12-13H2,(H,31,32,33,34,35)/t18-/m1/s1

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Potential Energy
Epot(MMFF94)=82.2981 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 495.945 g/mol  logS: -9.51308  SlogP: 6.53557  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0232757  Sterimol/B1: 2.70511  Sterimol/B2: 3.67957  Sterimol/B3: 3.85911
  Sterimol/B4: 9.25241  Sterimol/L: 21.6715 
 
 Surface and Volume Properties
  Accessible surface: 770.574  Positive charged surface: 404.999  Negative charged surface: 357.451  Volume: 440.875
  Hydrophobic surface: 642.34  Hydrophilic surface: 128.234
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.