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IFLAB-ZINC04166046

 MMsINC code: MMs02024065
Type: Neutral
Formula: C20H15ClFN5O2
SMILES:   Clc1ccccc1CNC(=O)CN1C=Nc2n(ncc2C1=O)-c1ccc(F)cc1
InChI:   InChI=1/C20H15ClFN5O2/c21-17-4-2-1-3-13(17)9-23-18(28)11-26-12-24-19-16(20(26)29)10-25-27(19)15-7-5-14(22)6-8-15/h1-8,10,12H,9,11H2,(H,23,28)

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Potential Energy
Epot(MMFF94)=80.7317 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 411.824 g/mol  logS: -5.41665  SlogP: 3.3632  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0242566  Sterimol/B1: 2.7328  Sterimol/B2: 4.04628  Sterimol/B3: 4.71976
  Sterimol/B4: 5.48632  Sterimol/L: 20.8514 
 
 Surface and Volume Properties
  Accessible surface: 660.473  Positive charged surface: 341.285  Negative charged surface: 319.188  Volume: 355.875
  Hydrophobic surface: 537.702  Hydrophilic surface: 122.771
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.