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CHEMDIV-ZINC00088630

 MMsINC code: MMs00831828
Type: Neutral
Formula: C13H12FN3O
SMILES:   Fc1ccccc1C1CC(=O)Nc2n[nH]c(c12)C
InChI:   InChI=1/C13H12FN3O/c1-7-12-9(8-4-2-3-5-10(8)14)6-11(18)15-13(12)17-16-7/h2-5,9H,6H2,1H3,(H2,15,16,17,18)/t9-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=43.1131 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 245.257 g/mol  logS: -2.65089  SlogP: 2.33132  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.199614  Sterimol/B1: 2.58897  Sterimol/B2: 3.50541  Sterimol/B3: 4.48276
  Sterimol/B4: 6.83887  Sterimol/L: 11.7238 
 
 Surface and Volume Properties
  Accessible surface: 418.338  Positive charged surface: 243.112  Negative charged surface: 175.226  Volume: 219.875
  Hydrophobic surface: 262.061  Hydrophilic surface: 156.277
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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.