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IBS-ZINC02416366

 MMsINC code: MMs01856938
Type: Neutral
Formula: C21H15ClFN3O2
SMILES:   Clc1cc(ccc1)C(=O)Nc1nc2CC(CC(=O)c2cn1)c1ccc(F)cc1
InChI:   InChI=1/C21H15ClFN3O2/c22-15-3-1-2-13(8-15)20(28)26-21-24-11-17-18(25-21)9-14(10-19(17)27)12-4-6-16(23)7-5-12/h1-8,11,14H,9-10H2,(H,24,25,26,28)/t14-/m0/s1

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Potential Energy
Epot(MMFF94)=61.7389 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 395.821 g/mol  logS: -6.11629  SlogP: 4.43407  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0291861  Sterimol/B1: 3.73726  Sterimol/B2: 3.75427  Sterimol/B3: 5.56309
  Sterimol/B4: 5.88251  Sterimol/L: 19.4615 
 
 Surface and Volume Properties
  Accessible surface: 627.98  Positive charged surface: 318.759  Negative charged surface: 309.22  Volume: 344.5
  Hydrophobic surface: 521.408  Hydrophilic surface: 106.572
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.