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ASINEX-ZINC00848571

 MMsINC code: MMs00191247
Type: Neutral
Formula: C20H13ClF3N5O2
SMILES:   Clc1c2n(nc1C(=O)Nc1cccnc1)C(=CC(=N2)c1ccc(OC)cc1)C(F)(F)F
InChI:   InChI=1/C20H13ClF3N5O2/c1-31-13-6-4-11(5-7-13)14-9-15(20(22,23)24)29-18(27-14)16(21)17(28-29)19(30)26-12-3-2-8-25-10-12/h2-10H,1H3,(H,26,30)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=124.286 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 447.804 g/mol  logS: -5.70237  SlogP: 5.1499  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00700262  Sterimol/B1: 2.68503  Sterimol/B2: 2.95877  Sterimol/B3: 4.46422
  Sterimol/B4: 6.0536  Sterimol/L: 22.244 
 
 Surface and Volume Properties
  Accessible surface: 674.14  Positive charged surface: 347.83  Negative charged surface: 326.31  Volume: 358.875
  Hydrophobic surface: 482.433  Hydrophilic surface: 191.707
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.