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CHEMBRIDGE-ZINC03056934

 MMsINC code: MMs00752078
Type: Neutral
Formula: C21H14ClF3N4O2
SMILES:   Clc1c2n(nc1C(=O)Nc1cc(ccc1O)C)C(=CC(=N2)c1ccccc1)C(F)(F)F
InChI:   InChI=1/C21H14ClF3N4O2/c1-11-7-8-15(30)14(9-11)27-20(31)18-17(22)19-26-13(12-5-3-2-4-6-12)10-16(21(23,24)25)29(19)28-18/h2-10,30H,1H3,(H,27,31)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=115.296 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 446.816 g/mol  logS: -7.0221  SlogP: 5.76032  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0142544  Sterimol/B1: 2.55048  Sterimol/B2: 2.60237  Sterimol/B3: 3.82614
  Sterimol/B4: 7.76743  Sterimol/L: 19.9558 
 
 Surface and Volume Properties
  Accessible surface: 669.781  Positive charged surface: 294.766  Negative charged surface: 375.015  Volume: 368
  Hydrophobic surface: 463.124  Hydrophilic surface: 206.657
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.