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IBS-ZINC02391499

 MMsINC code: MMs01849148
Type: Neutral
Formula: C21H19ClFN5O
SMILES:   Clc1cc(-n2c3nc4c(nc3c(C(=O)NC(CC)C)c2N)cccc4)ccc1F
InChI:   InChI=1/C21H19ClFN5O/c1-3-11(2)25-21(29)17-18-20(27-16-7-5-4-6-15(16)26-18)28(19(17)24)12-8-9-14(23)13(22)10-12/h4-11H,3,24H2,1-2H3,(H,25,29)/t11-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=121.88 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 411.868 g/mol  logS: -6.434  SlogP: 4.4767  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0678818  Sterimol/B1: 2.63558  Sterimol/B2: 4.25669  Sterimol/B3: 4.6981
  Sterimol/B4: 9.80407  Sterimol/L: 15.6465 
 
 Surface and Volume Properties
  Accessible surface: 667.008  Positive charged surface: 360.611  Negative charged surface: 306.397  Volume: 371.375
  Hydrophobic surface: 518.158  Hydrophilic surface: 148.85
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.