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IBS-ZINC02376937

MMsINC code: MMs01847318

Type: Neutral
Formula: C20H17ClFN5O2
SMILES:   Clc1cc(-n2c3nc4c(nc3c(C(=O)NCCOC)c2N)cccc4)ccc1F
InChI:   InChI=1/C20H17ClFN5O2/c1-29-9-8-24-20(28)16-17-19(26-15-5-3-2-4-14(15)25-17)27(18(16)23)11-6-7-13(22)12(21)10-11/h2-7,10H,8-9,23H2,1H3,(H,24,28)

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=131.545 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 413.84 g/mol  logS: -5.72045  SlogP: 3.3246  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.102839  Sterimol/B1: 2.16031  Sterimol/B2: 5.36113  Sterimol/B3: 6.32588
  Sterimol/B4: 7.91974  Sterimol/L: 17.2033 
 
 Surface and Volume Properties
  Accessible surface: 680.242  Positive charged surface: 399.314  Negative charged surface: 280.928  Volume: 360.75
  Hydrophobic surface: 548.38  Hydrophilic surface: 131.862
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.