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CHEMDIV-ZINC05055079

 MMsINC code: MMs00984171
Type: Neutral
Formula: C21H15F2N3O2
SMILES:   Fc1ccc(cc1)CN1C(=O)c2cccnc2N(Cc2ccc(F)cc2)C1=O
InChI:   InChI=1/C21H15F2N3O2/c22-16-7-3-14(4-8-16)12-25-19-18(2-1-11-24-19)20(27)26(21(25)28)13-15-5-9-17(23)10-6-15/h1-11H,12-13H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=33.8536 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 379.366 g/mol  logS: -4.9048  SlogP: 4.6752  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.218167  Sterimol/B1: 2.29283  Sterimol/B2: 2.70511  Sterimol/B3: 5.26414
  Sterimol/B4: 9.81904  Sterimol/L: 12.4812 
 
 Surface and Volume Properties
  Accessible surface: 573.713  Positive charged surface: 323.951  Negative charged surface: 249.763  Volume: 334
  Hydrophobic surface: 505.879  Hydrophilic surface: 67.834
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.