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CHEMBRIDGE-ZINC00200715

MMsINC code: MMs00595143

Type: Neutral
Formula: C17H16FN3O
SMILES:   Fc1ccc(cc1)C(=O)NC(C)c1nc2c(n1C)cccc2
InChI:   InChI=1/C17H16FN3O/c1-11(19-17(22)12-7-9-13(18)10-8-12)16-20-14-5-3-4-6-15(14)21(16)2/h3-11H,1-2H3,(H,19,22)/t11-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=46.7361 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 297.333 g/mol  logS: -4.06663  SlogP: 3.6581  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0750632  Sterimol/B1: 2.2055  Sterimol/B2: 2.55708  Sterimol/B3: 5.44628
  Sterimol/B4: 6.65893  Sterimol/L: 16.0116 
 
 Surface and Volume Properties
  Accessible surface: 539.511  Positive charged surface: 305.576  Negative charged surface: 233.935  Volume: 282.875
  Hydrophobic surface: 466.256  Hydrophilic surface: 73.255
 
 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: 0  Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.