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CHEMDIV-ZINC06916648

 MMsINC code: MMs01061537
Type: Neutral
Formula: C21H14F3N3O
SMILES:   Fc1cc(NC(c2ccc(F)cc2)c2oc(nn2)-c2ccccc2)ccc1F
InChI:   InChI=1/C21H14F3N3O/c22-15-8-6-13(7-9-15)19(25-16-10-11-17(23)18(24)12-16)21-27-26-20(28-21)14-4-2-1-3-5-14/h1-12,19,25H/t19-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=101.563 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 381.357 g/mol  logS: -7.40093  SlogP: 5.4509  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.12476  Sterimol/B1: 3.68946  Sterimol/B2: 4.04092  Sterimol/B3: 4.20862
  Sterimol/B4: 7.52899  Sterimol/L: 17.2482 
 
 Surface and Volume Properties
  Accessible surface: 624.995  Positive charged surface: 289.088  Negative charged surface: 335.907  Volume: 332.875
  Hydrophobic surface: 560.346  Hydrophilic surface: 64.649
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.