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PUBCHEM-ZINC00478800

 MMsINC code: MMs02688972
Type: Neutral
Formula: C15H14FN3O2
SMILES:   Fc1ccccc1COc1ccc(cc1)\C=N\NC(=O)N
InChI:   InChI=1/C15H14FN3O2/c16-14-4-2-1-3-12(14)10-21-13-7-5-11(6-8-13)9-18-19-15(17)20/h1-9H,10H2,(H3,17,19,20)/b18-9+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=50.9921 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 287.294 g/mol  logS: -3.83072  SlogP: 2.6733  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00218829  Sterimol/B1: 2.37393  Sterimol/B2: 2.37618  Sterimol/B3: 3.80849
  Sterimol/B4: 5.18048  Sterimol/L: 18.8134 
 
 Surface and Volume Properties
  Accessible surface: 540.239  Positive charged surface: 305.556  Negative charged surface: 234.683  Volume: 268
  Hydrophobic surface: 370.102  Hydrophilic surface: 170.137
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.