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ASINEX-ZINC04247162

 MMsINC code: MMs00321555
Type: Neutral
Formula: C15H10FN3O
SMILES:   Fc1ccc(cc1)\C=C\C(=O)n1nnc2c1cccc2
InChI:   InChI=1/C15H10FN3O/c16-12-8-5-11(6-9-12)7-10-15(20)19-14-4-2-1-3-13(14)17-18-19/h1-10H/b10-7+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=74.2295 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 267.263 g/mol  logS: -4.00668  SlogP: 2.924  Reactive groups: 0
 
 Topological Properties
  Globularity: 2.50489e-07  Sterimol/B1: 2.0977  Sterimol/B2: 2.10263  Sterimol/B3: 3.89672
  Sterimol/B4: 3.99019  Sterimol/L: 16.8257 
 
 Surface and Volume Properties
  Accessible surface: 483.446  Positive charged surface: 204.321  Negative charged surface: 279.125  Volume: 243.875
  Hydrophobic surface: 394.882  Hydrophilic surface: 88.564
 
 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.