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CHEMDIV-ZINC02937726

 MMsINC code: MMs00894119
Type: Neutral
Formula: C21H12ClF2N3O2
SMILES:   Clc1ccc(nc1)NC(=O)C=1c2c(cccc2)C(=O)N(C=1)c1ccc(F)cc1F
InChI:   InChI=1/C21H12ClF2N3O2/c22-12-5-8-19(25-10-12)26-20(28)16-11-27(18-7-6-13(23)9-17(18)24)21(29)15-4-2-1-3-14(15)16/h1-11H,(H,25,26,28)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=124.673 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 411.795 g/mol  logS: -6.02724  SlogP: 4.6532  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.049922  Sterimol/B1: 2.78639  Sterimol/B2: 3.76365  Sterimol/B3: 3.78324
  Sterimol/B4: 10.1457  Sterimol/L: 16.8882 
 
 Surface and Volume Properties
  Accessible surface: 614.11  Positive charged surface: 274.978  Negative charged surface: 339.132  Volume: 343
  Hydrophobic surface: 532.22  Hydrophilic surface: 81.89
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.