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CHEMBRIDGE-ZINC02401211

 MMsINC code: MMs00708764
Type: Neutral
Formula: C21H16FN3O2
SMILES:   Fc1ccc(cc1)C(=O)Nc1nc2CC(CC(=O)c2cn1)c1ccccc1
InChI:   InChI=1/C21H16FN3O2/c22-16-8-6-14(7-9-16)20(27)25-21-23-12-17-18(24-21)10-15(11-19(17)26)13-4-2-1-3-5-13/h1-9,12,15H,10-11H2,(H,23,24,25,27)/t15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=64.2652 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 361.376 g/mol  logS: -5.382  SlogP: 3.78067  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0291516  Sterimol/B1: 2.88939  Sterimol/B2: 3.57375  Sterimol/B3: 3.91568
  Sterimol/B4: 7.35283  Sterimol/L: 19.4686 
 
 Surface and Volume Properties
  Accessible surface: 611.377  Positive charged surface: 345.045  Negative charged surface: 266.332  Volume: 330.5
  Hydrophobic surface: 499.835  Hydrophilic surface: 111.542
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.