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CHEMBLOCK-ZINC00099163

MMsINC code: MMs00497471

Type: Tautomer
Formula: C17H17FN2
SMILES:   Fc1ccc(cc1)Cn1c2c(nc1CCC)cccc2
InChI:   InChI=1/C17H17FN2/c1-2-5-17-19-15-6-3-4-7-16(15)20(17)12-13-8-10-14(18)11-9-13/h3-4,6-11H,2,5,12H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=45.6281 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 268.335 g/mol  logS: -4.47075  SlogP: 4.44257  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.132192  Sterimol/B1: 3.42111  Sterimol/B2: 3.52622  Sterimol/B3: 4.97753
  Sterimol/B4: 7.23241  Sterimol/L: 12.6451 
 
 Surface and Volume Properties
  Accessible surface: 497.53  Positive charged surface: 288.732  Negative charged surface: 208.798  Volume: 272.25
  Hydrophobic surface: 443.328  Hydrophilic surface: 54.202
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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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Parent related molecule:


MMs00497470
CHEMBLOCK-ZINC00099163